[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol

C20H32O3 — CID 177386264

IUPAC[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(O)(O)O)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C20H32O3/c1-13-11-19-10-7-15-17(2,16(19)6-5-14(13)12-19)8-4-9-18(15,3)20(21,22)23/h14-16,21-23H,1,4-12H2,2-3H3/t14-,15+,16+,17-,18+,19-/m1/s1
InChIKeyYZTNIFLRJOICGN-BPCAWRKVSA-N
MW320.47 g/mol
LogP3.59
Rot. Bonds1

About [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol

[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol (PubChem CID 177386264) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol.

Molecular Properties

Compound Name[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol
PubChem CID177386264
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(O)(O)O)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C20H32O3/c1-13-11-19-10-7-15-17(2,16(19)6-5-14(13)12-19)8-4-9-18(15,3)20(21,22)23/h14-16,21-23H,1,4-12H2,2-3H3/t14-,15+,16+,17-,18+,19-/m1/s1
InChIKeyYZTNIFLRJOICGN-BPCAWRKVSA-N
XLogP3.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol with MolForge

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Related Compounds

(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 143402322
1-[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]prop-2-en-1-ol
CID 123970168
(1S,4S,5R,9S,10R,13R)-N-cyclohexyl-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 24866275
(1R,4S,9S,10S,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 90946998
N-[[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691796
1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea
CID 73355069

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol?
The IUPAC name of [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol (CID 177386264) is [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol.
What is the SMILES notation for [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol?
The canonical SMILES for [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(O)(O)O)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol?
The InChIKey is YZTNIFLRJOICGN-BPCAWRKVSA-N. The full InChI is InChI=1S/C20H32O3/c1-13-11-19-10-7-15-17(2,16(19)6-5-14(13)12-19)8-4-9-18(15,3)20(21,22)23/h14-16,21-23H,1,4-12H2,2-3H3/t14-,15+,16+,17-,18+,19-/m1/s1.
What are the key properties of [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol?
[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol has a molecular weight of 320.47 g/mol, XLogP of 3.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol is sourced from PubChem (CID 177386264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).