(3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione

C20H34O3 — CID 14218834

IUPAC(3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@@H](C)CC(=O)C[C@@H](C)[C@H](O)C1
InChIInChI=1S/C20H34O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17,20,23H,1,6-12H2,2-5H3/t14-,15-,16-,17-,20-/m1/s1
InChIKeyWRRSSCSREKJGSQ-FLXNRXMOSA-N
MW322.49 g/mol
LogP4.33
Rot. Bonds1

About (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione

(3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione (PubChem CID 14218834) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione.

Molecular Properties

Compound Name(3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
PubChem CID14218834
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@@H](C)CC(=O)C[C@@H](C)[C@H](O)C1
InChIInChI=1S/C20H34O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17,20,23H,1,6-12H2,2-5H3/t14-,15-,16-,17-,20-/m1/s1
InChIKeyWRRSSCSREKJGSQ-FLXNRXMOSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
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,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione?
The IUPAC name of (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione (CID 14218834) is (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione.
What is the SMILES notation for (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione?
The canonical SMILES for (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione is C=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@@H](C)CC(=O)C[C@@H](C)[C@H](O)C1.
What is the InChIKey of (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione?
The InChIKey is WRRSSCSREKJGSQ-FLXNRXMOSA-N. The full InChI is InChI=1S/C20H34O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17,20,23H,1,6-12H2,2-5H3/t14-,15-,16-,17-,20-/m1/s1.
What are the key properties of (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione?
(3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione has a molecular weight of 322.49 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione is sourced from PubChem (CID 14218834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).