(1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one

C20H30O3 — CID 38345988

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

About (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one

(1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one (PubChem CID 38345988) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one.

Molecular Properties

Compound Name(1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
PubChem CID38345988
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
SMILESC=C1C[C@@]23CC(=O)[C@H]4C(CO)(CO)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-13-8-20-9-14(13)4-5-16(20)18(2)6-3-7-19(11-21,12-22)17(18)15(23)10-20/h14,16-17,21-22H,1,3-12H2,2H3/t14-,16+,17-,18-,20-/m1/s1
InChIKeyPKKZJBBNWQFEBZ-DRWJQLDWSA-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 (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one?
The IUPAC name of (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) is (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one.
What is the SMILES notation for (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one?
The canonical SMILES for (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one is C=C1C[C@@]23CC(=O)[C@H]4C(CO)(CO)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one?
The InChIKey is PKKZJBBNWQFEBZ-DRWJQLDWSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-8-20-9-14(13)4-5-16(20)18(2)6-3-7-19(11-21,12-22)17(18)15(23)10-20/h14,16-17,21-22H,1,3-12H2,2H3/t14-,16+,17-,18-,20-/m1/s1.
What are the key properties of (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one?
(1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-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 (1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one is sourced from PubChem (CID 38345988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).