(1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione

C21H28O3 — CID 134939417

IUPAC(1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
SMILESCOC1=C(C)C(=O)[C@@]23[C@@H]4C=C(C)C[C@]2(C1=O)[C@@H](C)CC[C@@H]3[C@@H](C)C4
InChIInChI=1S/C21H28O3/c1-11-8-15-9-12(2)16-7-6-13(3)20(10-11)19(23)17(24-5)14(4)18(22)21(15,16)20/h8,12-13,15-16H,6-7,9-10H2,1-5H3/t12-,13-,15+,16+,20+,21-/m0/s1
InChIKeyIDLZCQBSPGYHCV-QWHWVPJHSA-N
MW328.45 g/mol
LogP4.08
Rot. Bonds1

About (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione

(1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione (PubChem CID 134939417) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione.

Molecular Properties

Compound Name(1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
PubChem CID134939417
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
SMILESCOC1=C(C)C(=O)[C@@]23[C@@H]4C=C(C)C[C@]2(C1=O)[C@@H](C)CC[C@@H]3[C@@H](C)C4
InChIInChI=1S/C21H28O3/c1-11-8-15-9-12(2)16-7-6-13(3)20(10-11)19(23)17(24-5)14(4)18(22)21(15,16)20/h8,12-13,15-16H,6-7,9-10H2,1-5H3/t12-,13-,15+,16+,20+,21-/m0/s1
InChIKeyIDLZCQBSPGYHCV-QWHWVPJHSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione?
The IUPAC name of (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione (CID 134939417) is (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione.
What is the SMILES notation for (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione?
The canonical SMILES for (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione is COC1=C(C)C(=O)[C@@]23[C@@H]4C=C(C)C[C@]2(C1=O)[C@@H](C)CC[C@@H]3[C@@H](C)C4.
What is the InChIKey of (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione?
The InChIKey is IDLZCQBSPGYHCV-QWHWVPJHSA-N. The full InChI is InChI=1S/C21H28O3/c1-11-8-15-9-12(2)16-7-6-13(3)20(10-11)19(23)17(24-5)14(4)18(22)21(15,16)20/h8,12-13,15-16H,6-7,9-10H2,1-5H3/t12-,13-,15+,16+,20+,21-/m0/s1.
What are the key properties of (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione?
(1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione has a molecular weight of 328.45 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione is sourced from PubChem (CID 134939417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).