(1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one

C19H22O3 — CID 98521015

IUPAC(1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one
SMILESCOc1cccc2c1CCC1=C2C[C@@H]2C(=O)[C@@H]1CC[C@]2(C)O
InChIInChI=1S/C19H22O3/c1-19(21)9-8-14-12-6-7-13-11(4-3-5-17(13)22-2)15(12)10-16(19)18(14)20/h3-5,14,16,21H,6-10H2,1-2H3/t14-,16-,19+/m1/s1
InChIKeyWCNGKBPWGBDINX-OGWOLHLISA-N
MW298.38 g/mol
LogP3.14
Rot. Bonds1

About (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one

(1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one (PubChem CID 98521015) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one.

Molecular Properties

Compound Name(1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one
PubChem CID98521015
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one
SMILESCOc1cccc2c1CCC1=C2C[C@@H]2C(=O)[C@@H]1CC[C@]2(C)O
InChIInChI=1S/C19H22O3/c1-19(21)9-8-14-12-6-7-13-11(4-3-5-17(13)22-2)15(12)10-16(19)18(14)20/h3-5,14,16,21H,6-10H2,1-2H3/t14-,16-,19+/m1/s1
InChIKeyWCNGKBPWGBDINX-OGWOLHLISA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one?
The IUPAC name of (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one (CID 98521015) is (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one.
What is the SMILES notation for (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one?
The canonical SMILES for (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one is COc1cccc2c1CCC1=C2C[C@@H]2C(=O)[C@@H]1CC[C@]2(C)O.
What is the InChIKey of (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one?
The InChIKey is WCNGKBPWGBDINX-OGWOLHLISA-N. The full InChI is InChI=1S/C19H22O3/c1-19(21)9-8-14-12-6-7-13-11(4-3-5-17(13)22-2)15(12)10-16(19)18(14)20/h3-5,14,16,21H,6-10H2,1-2H3/t14-,16-,19+/m1/s1.
What are the key properties of (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one?
(1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one has a molecular weight of 298.38 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,14S)-14-hydroxy-6-methoxy-14-methyltetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraen-17-one is sourced from PubChem (CID 98521015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).