(1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one

C20H30O4 — CID 155531500

IUPAC(1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one
SMILESC=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1CC(=O)C2(C)C)C[C@@]3(C)O
InChIInChI=1S/C20H30O4/c1-11-13-6-5-12-8-19(13,10-18(12,4)23)9-16(22)20(24)14(11)7-15(21)17(20,2)3/h12-14,16,22-24H,1,5-10H2,2-4H3/t12-,13+,14+,16-,18-,19-,20+/m1/s1
InChIKeyYAORPCCQMOCHAF-UANYPFSNSA-N
MW334.46 g/mol
LogP2.21
Rot. Bonds

About (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one

(1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one (PubChem CID 155531500) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one.

Molecular Properties

Compound Name(1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one
PubChem CID155531500
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one
SMILESC=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1CC(=O)C2(C)C)C[C@@]3(C)O
InChIInChI=1S/C20H30O4/c1-11-13-6-5-12-8-19(13,10-18(12,4)23)9-16(22)20(24)14(11)7-15(21)17(20,2)3/h12-14,16,22-24H,1,5-10H2,2-4H3/t12-,13+,14+,16-,18-,19-,20+/m1/s1
InChIKeyYAORPCCQMOCHAF-UANYPFSNSA-N
XLogP2.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one?
The IUPAC name of (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one (CID 155531500) is (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one.
What is the SMILES notation for (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one?
The canonical SMILES for (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one is C=C1[C@@H]2CC[C@@H]3C[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1CC(=O)C2(C)C)C[C@@]3(C)O.
What is the InChIKey of (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one?
The InChIKey is YAORPCCQMOCHAF-UANYPFSNSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-13-6-5-12-8-19(13,10-18(12,4)23)9-16(22)20(24)14(11)7-15(21)17(20,2)3/h12-14,16,22-24H,1,5-10H2,2-4H3/t12-,13+,14+,16-,18-,19-,20+/m1/s1.
What are the key properties of (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one?
(1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one has a molecular weight of 334.46 g/mol, XLogP of 2.21, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one is sourced from PubChem (CID 155531500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).