(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol

C20H32O2 — CID 101289534

IUPAC(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]13C=C[C@](CO)(CC[C@H]12)C3
InChIInChI=1S/C20H32O2/c1-17(2)14-5-9-20-11-10-19(12-20,13-21)8-4-15(20)18(14,3)7-6-16(17)22/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3/t14-,15+,16-,18-,19-,20-/m1/s1
InChIKeyMMESLTYYLMNRJY-FDGFBPQASA-N
MW304.47 g/mol
LogP3.92
Rot. Bonds1

About (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol

(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol (PubChem CID 101289534) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol.

Molecular Properties

Compound Name(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
PubChem CID101289534
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]13C=C[C@](CO)(CC[C@H]12)C3
InChIInChI=1S/C20H32O2/c1-17(2)14-5-9-20-11-10-19(12-20,13-21)8-4-15(20)18(14,3)7-6-16(17)22/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3/t14-,15+,16-,18-,19-,20-/m1/s1
InChIKeyMMESLTYYLMNRJY-FDGFBPQASA-N
XLogP3.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol with MolForge

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Related Compounds

(1R,4S,6S,9R,10R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 1275594
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(1S,4S,6R,9S,10S,13R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 38352759
[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
(6R,9R,16S)-6,16-dihydroxy-16-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-11-one
CID 10759166
(3S,4aR,6aS,6aR,6bS,8aR,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 11877456
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
(14R)-17-(1-hydroxy-2-methylpropan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 143038334
3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 14414409
(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 10623858
(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 25028111

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol?
The IUPAC name of (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol (CID 101289534) is (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol.
What is the SMILES notation for (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol?
The canonical SMILES for (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol is CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]13C=C[C@](CO)(CC[C@H]12)C3.
What is the InChIKey of (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol?
The InChIKey is MMESLTYYLMNRJY-FDGFBPQASA-N. The full InChI is InChI=1S/C20H32O2/c1-17(2)14-5-9-20-11-10-19(12-20,13-21)8-4-15(20)18(14,3)7-6-16(17)22/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3/t14-,15+,16-,18-,19-,20-/m1/s1.
What are the key properties of (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol?
(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol has a molecular weight of 304.47 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol is sourced from PubChem (CID 101289534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).