(1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol

C20H34O3 — CID 139591231

IUPAC(1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol
SMILESC[C@H]1[C@H](O)C[C@H](O)[C@]2(C)CC[C@H]3[C@@H]4[C@@](C)(CO)CC[C@]4(C)C[C@]132
InChIInChI=1S/C20H34O3/c1-12-14(22)9-15(23)19(4)6-5-13-16-17(2,10-20(12,13)19)7-8-18(16,3)11-21/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyCKUSNMUHQVDMMP-PCNWPGKASA-N
MW322.49 g/mol
LogP2.97
Rot. Bonds1

About (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol

(1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol (PubChem CID 139591231) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol.

Molecular Properties

Compound Name(1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol
PubChem CID139591231
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol
SMILESC[C@H]1[C@H](O)C[C@H](O)[C@]2(C)CC[C@H]3[C@@H]4[C@@](C)(CO)CC[C@]4(C)C[C@]132
InChIInChI=1S/C20H34O3/c1-12-14(22)9-15(23)19(4)6-5-13-16-17(2,10-20(12,13)19)7-8-18(16,3)11-21/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyCKUSNMUHQVDMMP-PCNWPGKASA-N
XLogP2.97
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol with MolForge

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Related Compounds

3-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one
CID 163063397
11,14-bis(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
CID 162814836
(1S,2S,6R,9S,10R,11S,13R,14R)-13-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
CID 146683583
5-methyl-2-(1-methylcyclopropyl)cyclohexan-1-ol
CID 130125033
[(1S,2R,4S)-1,2,4-trimethylcyclohexyl]methanol
CID 7061819
(1,2-dimethylcyclopentyl)methanol
CID 544196
[(1S,2R)-1,2-dimethylcyclopentyl]methanol
CID 167089966
3-hydroxy-11-(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one
CID 163109752
2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-ol
CID 130150641
11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol
CID 162953157
(1S,3S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70586351
(1R,2R,3S,6S,7S,8S)-2-(hydroxymethyl)-2,6,8-trimethyltricyclo[5.3.1.03,8]undecan-3-ol
CID 122211308

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol?
The IUPAC name of (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol (CID 139591231) is (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol.
What is the SMILES notation for (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol?
The canonical SMILES for (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol is C[C@H]1[C@H](O)C[C@H](O)[C@]2(C)CC[C@H]3[C@@H]4[C@@](C)(CO)CC[C@]4(C)C[C@]132.
What is the InChIKey of (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol?
The InChIKey is CKUSNMUHQVDMMP-PCNWPGKASA-N. The full InChI is InChI=1S/C20H34O3/c1-12-14(22)9-15(23)19(4)6-5-13-16-17(2,10-20(12,13)19)7-8-18(16,3)11-21/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol?
(1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol has a molecular weight of 322.49 g/mol, XLogP of 2.97, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R,6R,9S,10S,11S,14R)-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecane-3,5-diol is sourced from PubChem (CID 139591231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).