6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol

C30H52O4 — CID 144759751

IUPAC6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol
SMILESCOC1CCC23C(CCC4C5CC(O)C(CCCC(O)C(C)(C)O)C5(C)CCC42C3C)C1(C)C
InChIInChI=1S/C30H52O4/c1-18-29-16-15-28(6)20(9-8-10-24(32)27(4,5)33)22(31)17-21(28)19(29)11-12-23-26(2,3)25(34-7)13-14-30(18,23)29/h18-25,31-33H,8-17H2,1-7H3
InChIKeyCXDMLEDPFNVBCW-UHFFFAOYSA-N
MW476.74 g/mol
LogP5.57
Rot. Bonds6

About 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol

6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol (PubChem CID 144759751) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol.

Molecular Properties

Compound Name6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol
PubChem CID144759751
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol
SMILESCOC1CCC23C(CCC4C5CC(O)C(CCCC(O)C(C)(C)O)C5(C)CCC42C3C)C1(C)C
InChIInChI=1S/C30H52O4/c1-18-29-16-15-28(6)20(9-8-10-24(32)27(4,5)33)22(31)17-21(28)19(29)11-12-23-26(2,3)25(34-7)13-14-30(18,23)29/h18-25,31-33H,8-17H2,1-7H3
InChIKeyCXDMLEDPFNVBCW-UHFFFAOYSA-N
XLogP5.57
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol with MolForge

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Related Compounds

[(3S)-6-[(1R,2S,6S,11S,14R,15R,16S)-6,14-dihydroxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylhexan-3-yl] carbamate
CID 144551271
(3S)-6-[(1R,2S,6S,11S,14R,15R)-14-hydroxy-2,7,7-trimethyl-6-[4-(oxetan-3-yl)morpholin-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhexane-2,3-diol
CID 144551371
(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane
CID 144551329
1-ethoxy-2-methyl-1-[(22S)-4,17,17,22-tetramethyl-18-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propan-2-ol;methanol
CID 144550523
1-ethoxy-1-[18-[4-[(1-ethylazetidin-3-yl)methyl]morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
CID 144550652
[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550846
[8-(1-acetyloxy-2-hydroxy-2-methylpropyl)-6-ethyl-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
CID 123296866
[(4R)-4-[(1R,2S,6S,11S,14R,16S)-6-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-14-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentyl] N-methylcarbamate;ethane
CID 144551713
15-[(2R)-5-(dimethylamino)pentan-2-yl]-2,7,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol;ethane;methane;methanol
CID 144551580
2-methyl-1-[2-[[(1R,4S,6R,8R,10R,13S,18S,21R)-4,6,17,17,22-pentamethyl-8-(methylaminomethyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propan-1-one
CID 144551745
[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551041
[(1S)-2-hydroxy-1-[(1S,4S,6R,8R,11R,12S,13R,16R,18S,21R,22R)-11-hydroxy-4,6,12,17,17,22-hexamethyl-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]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
CID 147077665

Frequently Asked Questions

What is the IUPAC name of 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol?
The IUPAC name of 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol (CID 144759751) is 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol.
What is the SMILES notation for 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol?
The canonical SMILES for 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol is COC1CCC23C(CCC4C5CC(O)C(CCCC(O)C(C)(C)O)C5(C)CCC42C3C)C1(C)C.
What is the InChIKey of 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol?
The InChIKey is CXDMLEDPFNVBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O4/c1-18-29-16-15-28(6)20(9-8-10-24(32)27(4,5)33)22(31)17-21(28)19(29)11-12-23-26(2,3)25(34-7)13-14-30(18,23)29/h18-25,31-33H,8-17H2,1-7H3.
What are the key properties of 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol?
6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol has a molecular weight of 476.74 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol is sourced from PubChem (CID 144759751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).