[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate

C27H40O7 — CID 163018397

IUPAC[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)26(24(22)30)34-27-25(31)23(29)21(13-32-27)33-18(6)28/h8,12,15-16,19,21,23,25,27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,23+,25+,27-/m0/s1
InChIKeyPBEGRWWDFRSYRG-GVBTYYHPSA-N
MW476.61 g/mol
LogP4.45
Rot. Bonds7

About [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate (PubChem CID 163018397) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
PubChem CID163018397
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)26(24(22)30)34-27-25(31)23(29)21(13-32-27)33-18(6)28/h8,12,15-16,19,21,23,25,27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,23+,25+,27-/m0/s1
InChIKeyPBEGRWWDFRSYRG-GVBTYYHPSA-N
XLogP4.45
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 11477080
[(2S,3S,4R,5S,6S)-4,5-dihydroxy-2-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-methyloxan-3-yl] acetate
CID 101247929
[(2S,3S,4R,5R)-4,5-dihydroxy-2-[[(5R,8S)-2-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxan-3-yl] acetate
CID 44584537
4,5,6,7-tetramethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 21029318
(1S,4R)-4,5,7-trimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 168801112
(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 101442329
(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 71595567
[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 23642600
(5R,8S)-4-hydroxy-8-[(E,2S)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 163123434
(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene
CID 70686230
[(3S,4S,5S)-3,5-dihydroxy-2-[[(4S,6S,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-4-yl] acetate
CID 10299154
(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,10-diol;(4S,5S,8R)-8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol;(5S,8R)-5-[(2S)-1-hydroxy-6-methylhept-5-en-2-yl]-2,3,8-trimethyl-5,6,7,8-tetrahydronaphthalen-1-ol;(5S,8R)-2,3,8-trimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 162195408

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate (CID 163018397) is [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1CO[C@@H](Oc2c(C)cc3c(c2O)[C@@H](C)CC[C@@H]3[C@@H](C)CCC=C(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate?
The InChIKey is PBEGRWWDFRSYRG-GVBTYYHPSA-N. The full InChI is InChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)26(24(22)30)34-27-25(31)23(29)21(13-32-27)33-18(6)28/h8,12,15-16,19,21,23,25,27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,23+,25+,27-/m0/s1.
What are the key properties of [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate?
[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate has a molecular weight of 476.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 163018397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).