(1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C20H30O3 — CID 71577509

IUPAC(1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-11-12-9-13(21)16-19(4)7-6-15(22)18(2,3)14(19)5-8-20(16,10-12)17(11)23/h12-16,21-22H,1,5-10H2,2-4H3/t12-,13+,14-,15-,16+,19-,20-/m1/s1
InChIKeyCAUAJOWLCDFTEZ-UQNKADJXSA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds

About (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

(1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 71577509) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name(1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID71577509
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3
InChIInChI=1S/C20H30O3/c1-11-12-9-13(21)16-19(4)7-6-15(22)18(2,3)14(19)5-8-20(16,10-12)17(11)23/h12-16,21-22H,1,5-10H2,2-4H3/t12-,13+,14-,15-,16+,19-,20-/m1/s1
InChIKeyCAUAJOWLCDFTEZ-UQNKADJXSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 71577509) is (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3.
What is the InChIKey of (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is CAUAJOWLCDFTEZ-UQNKADJXSA-N. The full InChI is InChI=1S/C20H30O3/c1-11-12-9-13(21)16-19(4)7-6-15(22)18(2,3)14(19)5-8-20(16,10-12)17(11)23/h12-16,21-22H,1,5-10H2,2-4H3/t12-,13+,14-,15-,16+,19-,20-/m1/s1.
What are the key properties of (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
(1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one has a molecular weight of 318.46 g/mol, XLogP of 3.10, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,9R,10S,11S,13S)-6,11-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 71577509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).