(1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one

C20H30O3 — CID 163034477

IUPAC(1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
SMILESC=C1C[C@]23CC[C@H]4C(CO)(CO)CC(=O)C[C@]4(C)[C@H]2CC[C@H]1C3
InChIInChI=1S/C20H30O3/c1-13-7-19-6-5-17-18(2,16(19)4-3-14(13)8-19)9-15(23)10-20(17,11-21)12-22/h14,16-17,21-22H,1,3-12H2,2H3/t14-,16+,17+,18+,19-/m0/s1
InChIKeyIGOMNRZBTQVLBU-IJCBKZNRSA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds2

About (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one

(1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one (PubChem CID 163034477) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one.

Molecular Properties

Compound Name(1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
PubChem CID163034477
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
SMILESC=C1C[C@]23CC[C@H]4C(CO)(CO)CC(=O)C[C@]4(C)[C@H]2CC[C@H]1C3
InChIInChI=1S/C20H30O3/c1-13-7-19-6-5-17-18(2,16(19)4-3-14(13)8-19)9-15(23)10-20(17,11-21)12-22/h14,16-17,21-22H,1,3-12H2,2H3/t14-,16+,17+,18+,19-/m0/s1
InChIKeyIGOMNRZBTQVLBU-IJCBKZNRSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one with MolForge

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Related Compounds

(1R,4S,9S,10S,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 90946998
[(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
(1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
CID 38345988
5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol
CID 162968184
(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
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol
CID 177386264
(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
6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963413

Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one?
The IUPAC name of (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one (CID 163034477) is (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one.
What is the SMILES notation for (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one?
The canonical SMILES for (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one is C=C1C[C@]23CC[C@H]4C(CO)(CO)CC(=O)C[C@]4(C)[C@H]2CC[C@H]1C3.
What is the InChIKey of (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one?
The InChIKey is IGOMNRZBTQVLBU-IJCBKZNRSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-7-19-6-5-17-18(2,16(19)4-3-14(13)8-19)9-15(23)10-20(17,11-21)12-22/h14,16-17,21-22H,1,3-12H2,2H3/t14-,16+,17+,18+,19-/m0/s1.
What are the key properties of (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one?
(1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one has a molecular weight of 318.46 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one is sourced from PubChem (CID 163034477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).