(1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione

C24H34O4 — CID 57327621

IUPAC(1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione
SMILESCOC1=C2C(=O)O[C@]13C[C@H](C)C(C)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)/C=C(\C)C2=O
InChIInChI=1S/C24H34O4/c1-14-8-7-9-19-12-16(3)18(5)13-24(19)22(27-6)20(23(26)28-24)21(25)17(4)11-15(2)10-14/h11-12,14-15,18-19H,7-10,13H2,1-6H3/b17-11+/t14-,15-,18+,19+,24+/m1/s1
InChIKeyPNAPFVVZRWOJCW-WYDZFRKDSA-N
MW386.53 g/mol
LogP5.15
Rot. Bonds1

About (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione

(1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione (PubChem CID 57327621) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione.

Molecular Properties

Compound Name(1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione
PubChem CID57327621
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione
SMILESCOC1=C2C(=O)O[C@]13C[C@H](C)C(C)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)/C=C(\C)C2=O
InChIInChI=1S/C24H34O4/c1-14-8-7-9-19-12-16(3)18(5)13-24(19)22(27-6)20(23(26)28-24)21(25)17(4)11-15(2)10-14/h11-12,14-15,18-19H,7-10,13H2,1-6H3/b17-11+/t14-,15-,18+,19+,24+/m1/s1
InChIKeyPNAPFVVZRWOJCW-WYDZFRKDSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione?
The IUPAC name of (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione (CID 57327621) is (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione.
What is the SMILES notation for (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione?
The canonical SMILES for (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione is COC1=C2C(=O)O[C@]13C[C@H](C)C(C)=C[C@@H]3CCC[C@@H](C)C[C@@H](C)/C=C(\C)C2=O.
What is the InChIKey of (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione?
The InChIKey is PNAPFVVZRWOJCW-WYDZFRKDSA-N. The full InChI is InChI=1S/C24H34O4/c1-14-8-7-9-19-12-16(3)18(5)13-24(19)22(27-6)20(23(26)28-24)21(25)17(4)11-15(2)10-14/h11-12,14-15,18-19H,7-10,13H2,1-6H3/b17-11+/t14-,15-,18+,19+,24+/m1/s1.
What are the key properties of (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione?
(1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione has a molecular weight of 386.53 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,10R,12R,13E)-19-methoxy-3,4,10,12,14-pentamethyl-18-oxatricyclo[14.2.1.01,6]nonadeca-4,13,16(19)-triene-15,17-dione is sourced from PubChem (CID 57327621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).