(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one

C19H24O5 — CID 154584062

IUPAC(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one
SMILESCOc1cc(O)c2c(c1)/C=C\CC1CCCC(C[C@H](C)OC2=O)O1
InChIInChI=1S/C19H24O5/c1-12-9-15-8-4-7-14(24-15)6-3-5-13-10-16(22-2)11-17(20)18(13)19(21)23-12/h3,5,10-12,14-15,20H,4,6-9H2,1-2H3/b5-3-/t12-,14?,15?/m0/s1
InChIKeyKSMQTSCSSFGBBU-LFIFJEBCSA-N
MW332.40 g/mol
LogP3.69
Rot. Bonds1

About (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one

(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one (PubChem CID 154584062) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one.

Molecular Properties

Compound Name(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one
PubChem CID154584062
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one
SMILESCOc1cc(O)c2c(c1)/C=C\CC1CCCC(C[C@H](C)OC2=O)O1
InChIInChI=1S/C19H24O5/c1-12-9-15-8-4-7-14(24-15)6-3-5-13-10-16(22-2)11-17(20)18(13)19(21)23-12/h3,5,10-12,14-15,20H,4,6-9H2,1-2H3/b5-3-/t12-,14?,15?/m0/s1
InChIKeyKSMQTSCSSFGBBU-LFIFJEBCSA-N
XLogP3.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one?
The IUPAC name of (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one (CID 154584062) is (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one.
What is the SMILES notation for (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one?
The canonical SMILES for (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one is COc1cc(O)c2c(c1)/C=C\CC1CCCC(C[C@H](C)OC2=O)O1.
What is the InChIKey of (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one?
The InChIKey is KSMQTSCSSFGBBU-LFIFJEBCSA-N. The full InChI is InChI=1S/C19H24O5/c1-12-9-15-8-4-7-14(24-15)6-3-5-13-10-16(22-2)11-17(20)18(13)19(21)23-12/h3,5,10-12,14-15,20H,4,6-9H2,1-2H3/b5-3-/t12-,14?,15?/m0/s1.
What are the key properties of (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one?
(3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one has a molecular weight of 332.40 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,13S)-9-hydroxy-7-methoxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-3,5(10),6,8-tetraen-11-one is sourced from PubChem (CID 154584062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).