6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde

C35H56O10 — CID 78155990

IUPAC6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde
SMILESCC1CC(C(O)C(C)(C)O)OC(=O)C1C1(C)CCC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C1(C)C=O
InChIInChI=1S/C35H56O10/c1-18-14-20(27(40)31(4,5)42)44-28(41)24(18)32(6)12-13-35-16-34(35)11-10-23(45-29-26(39)25(38)19(37)15-43-29)30(2,3)21(34)8-9-22(35)33(32,7)17-36/h17-27,29,37-40,42H,8-16H2,1-7H3
InChIKeySQOTWNXPLYHYQJ-UHFFFAOYSA-N
MW636.82 g/mol
LogP2.74
Rot. Bonds6

About 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde

6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde (PubChem CID 78155990) has the molecular formula C35H56O10 and a molecular weight of 636.82 g/mol. Its IUPAC name is 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde.

Molecular Properties

Compound Name6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde
PubChem CID78155990
Molecular FormulaC35H56O10
Molecular Weight636.82 g/mol
Exact Mass636.39
IUPAC Name6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde
SMILESCC1CC(C(O)C(C)(C)O)OC(=O)C1C1(C)CCC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C1(C)C=O
InChIInChI=1S/C35H56O10/c1-18-14-20(27(40)31(4,5)42)44-28(41)24(18)32(6)12-13-35-16-34(35)11-10-23(45-29-26(39)25(38)19(37)15-43-29)30(2,3)21(34)8-9-22(35)33(32,7)17-36/h17-27,29,37-40,42H,8-16H2,1-7H3
InChIKeySQOTWNXPLYHYQJ-UHFFFAOYSA-N
XLogP2.74
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.82
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde with MolForge

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Related Compounds

2-hydroxy-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-1-one
CID 58469680
(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 57385067
(2S,3R,4S,5R)-2-[[(1R,4R,5R,6R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]oxane-3,4,5-triol
CID 171336765
[(1S)-2-hydroxy-1-[(4S,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
CID 59361365
(2S,3R,4S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol
CID 89436220
(2S,3R,4S,5R)-2-[[(2R,3S,7R,9S,12R,14S,17R,18R,19R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 53467380
2-[[(1S,3S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 146158459
(2R,3S,4R,5S)-2-[[(1S,2S,3S,4S,7R,9S,12R,14S,17R,18S,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 163088555
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10-hydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 10033473
2-[(1S,2S,3R,4S,7S,9R,12S,14R,17R,18S,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
CID 162903019
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,19R,21S,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
CID 15767758
2-[[(1R,3S,19R,21R)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
CID 46397475

Frequently Asked Questions

What is the IUPAC name of 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde?
The IUPAC name of 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde (CID 78155990) is 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde.
What is the SMILES notation for 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde?
The canonical SMILES for 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde is CC1CC(C(O)C(C)(C)O)OC(=O)C1C1(C)CCC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C1(C)C=O.
What is the InChIKey of 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde?
The InChIKey is SQOTWNXPLYHYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O10/c1-18-14-20(27(40)31(4,5)42)44-28(41)24(18)32(6)12-13-35-16-34(35)11-10-23(45-29-26(39)25(38)19(37)15-43-29)30(2,3)21(34)8-9-22(35)33(32,7)17-36/h17-27,29,37-40,42H,8-16H2,1-7H3.
What are the key properties of 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde?
6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde has a molecular weight of 636.82 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(1,2-dihydroxy-2-methylpropyl)-4-methyl-2-oxooxan-3-yl]-6,7,12,12-tetramethyl-13-(3,4,5-trihydroxyoxan-2-yl)oxytetracyclo[9.4.0.01,3.03,8]pentadecane-7-carbaldehyde is sourced from PubChem (CID 78155990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).