(1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

C20H30O3 — CID 73355117

IUPAC(1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESC=C1C[C@]23CC[C@H]4C(CO)(CO)C(=O)CC[C@]4(C)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-13-9-19-8-5-16-18(2,15(19)4-3-14(13)10-19)7-6-17(23)20(16,11-21)12-22/h14-16,21-22H,1,3-12H2,2H3/t14-,15-,16-,18-,19+/m1/s1
InChIKeyWCGWZJOGQROUFC-RTYCURFASA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds2

About (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

(1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (PubChem CID 73355117) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.

Molecular Properties

Compound Name(1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
PubChem CID73355117
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESC=C1C[C@]23CC[C@H]4C(CO)(CO)C(=O)CC[C@]4(C)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-13-9-19-8-5-16-18(2,15(19)4-3-14(13)10-19)7-6-17(23)20(16,11-21)12-22/h14-16,21-22H,1,3-12H2,2H3/t14-,15-,16-,18-,19+/m1/s1
InChIKeyWCGWZJOGQROUFC-RTYCURFASA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The IUPAC name of (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (CID 73355117) is (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.
What is the SMILES notation for (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The canonical SMILES for (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is C=C1C[C@]23CC[C@H]4C(CO)(CO)C(=O)CC[C@]4(C)[C@H]2CC[C@@H]1C3.
What is the InChIKey of (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The InChIKey is WCGWZJOGQROUFC-RTYCURFASA-N. The full InChI is InChI=1S/C20H30O3/c1-13-9-19-8-5-16-18(2,15(19)4-3-14(13)10-19)7-6-17(23)20(16,11-21)12-22/h14-16,21-22H,1,3-12H2,2H3/t14-,15-,16-,18-,19+/m1/s1.
What are the key properties of (1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
(1R,4R,9R,10S,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-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,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is sourced from PubChem (CID 73355117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).