(1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione

C21H28O3 — CID 10544277

IUPAC(1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione
SMILESC=C(C)[C@H]1[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)C4=C(OC)C(=O)[C@]1(C)C(=O)[C@@]432
InChIInChI=1S/C21H28O3/c1-10(2)15-14-9-12(4)13-8-7-11(3)16-17(24-6)18(22)20(15,5)19(23)21(13,14)16/h11-15H,1,7-9H2,2-6H3/t11-,12-,13+,14-,15-,20+,21-/m0/s1
InChIKeyKFBPFNVRDHWJPC-JVTPKMCLSA-N
MW328.45 g/mol
LogP3.94
Rot. Bonds2

About (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione

(1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione (PubChem CID 10544277) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione.

Molecular Properties

Compound Name(1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione
PubChem CID10544277
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione
SMILESC=C(C)[C@H]1[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)C4=C(OC)C(=O)[C@]1(C)C(=O)[C@@]432
InChIInChI=1S/C21H28O3/c1-10(2)15-14-9-12(4)13-8-7-11(3)16-17(24-6)18(22)20(15,5)19(23)21(13,14)16/h11-15H,1,7-9H2,2-6H3/t11-,12-,13+,14-,15-,20+,21-/m0/s1
InChIKeyKFBPFNVRDHWJPC-JVTPKMCLSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione?
The IUPAC name of (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione (CID 10544277) is (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione.
What is the SMILES notation for (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione?
The canonical SMILES for (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione is C=C(C)[C@H]1[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)C4=C(OC)C(=O)[C@]1(C)C(=O)[C@@]432.
What is the InChIKey of (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione?
The InChIKey is KFBPFNVRDHWJPC-JVTPKMCLSA-N. The full InChI is InChI=1S/C21H28O3/c1-10(2)15-14-9-12(4)13-8-7-11(3)16-17(24-6)18(22)20(15,5)19(23)21(13,14)16/h11-15H,1,7-9H2,2-6H3/t11-,12-,13+,14-,15-,20+,21-/m0/s1.
What are the key properties of (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione?
(1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione has a molecular weight of 328.45 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S,11S,12S,14R)-3-methoxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione is sourced from PubChem (CID 10544277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).