(3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one

C20H36O3 — CID 56834597

IUPAC(3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](O)C1
InChIInChI=1S/C20H36O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17,19-20,22-23H,1,6-12H2,2-5H3/t14-,15+,16+,17+,19+,20+/m0/s1
InChIKeyDDBLDAGSFDWDCS-CETRPMQOSA-N
MW324.51 g/mol
LogP4.12
Rot. Bonds1

About (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one

(3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one (PubChem CID 56834597) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one.

Molecular Properties

Compound Name(3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one
PubChem CID56834597
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](O)C1
InChIInChI=1S/C20H36O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17,19-20,22-23H,1,6-12H2,2-5H3/t14-,15+,16+,17+,19+,20+/m0/s1
InChIKeyDDBLDAGSFDWDCS-CETRPMQOSA-N
XLogP4.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.12
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 (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one?
The IUPAC name of (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one (CID 56834597) is (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one.
What is the SMILES notation for (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one?
The canonical SMILES for (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one is C=C(C)[C@@H]1CC[C@@H](C)[C@H](O)CC[C@H](C)CC(=O)C[C@@H](C)[C@H](O)C1.
What is the InChIKey of (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one?
The InChIKey is DDBLDAGSFDWDCS-CETRPMQOSA-N. The full InChI is InChI=1S/C20H36O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17,19-20,22-23H,1,6-12H2,2-5H3/t14-,15+,16+,17+,19+,20+/m0/s1.
What are the key properties of (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one?
(3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one has a molecular weight of 324.51 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R,9R,10R,13S)-4,10-dihydroxy-3,9,13-trimethyl-6-prop-1-en-2-ylcyclotetradecan-1-one is sourced from PubChem (CID 56834597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).