(1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene

C20H26O — CID 139385883

IUPAC(1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H]1C(C)CC3C1C2
InChIInChI=1S/C20H26O/c1-12-9-18-15-10-13-6-7-14(21-2)11-17(13)20(18)8-4-3-5-16(20)19(12)15/h6-7,11-12,15-16,18-19H,3-5,8-10H2,1-2H3/t12?,15?,16-,18?,19+,20+/m1/s1
InChIKeyDYIPOUUDIVWPKX-RBUCOXTBSA-N
MW282.43 g/mol
LogP4.58
Rot. Bonds1

About (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene

(1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene (PubChem CID 139385883) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene
PubChem CID139385883
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name(1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H]1C(C)CC3C1C2
InChIInChI=1S/C20H26O/c1-12-9-18-15-10-13-6-7-14(21-2)11-17(13)20(18)8-4-3-5-16(20)19(12)15/h6-7,11-12,15-16,18-19H,3-5,8-10H2,1-2H3/t12?,15?,16-,18?,19+,20+/m1/s1
InChIKeyDYIPOUUDIVWPKX-RBUCOXTBSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 170191844
(1S,9R,10R)-17-benzyl-4-methoxytetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 155453180
(4bR,8aS,9S)-N-ethyl-3-methoxy-N,4b-dimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine
CID 155632379
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
4-methoxy-N-[(1R,9R,13R,14R)-12-methyl-12-azapentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-trien-4-yl]benzamide
CID 145186977
2-[(1S,9S,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]ethanol
CID 177467537
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88616719
(1S,9R,10R)-4-methoxy-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22525245
(1R,9R,10R)-4-methoxy-17-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 10065431

Frequently Asked Questions

What is the IUPAC name of (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene?
The IUPAC name of (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene (CID 139385883) is (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene.
What is the SMILES notation for (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene?
The canonical SMILES for (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene is COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H]1C(C)CC3C1C2.
What is the InChIKey of (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene?
The InChIKey is DYIPOUUDIVWPKX-RBUCOXTBSA-N. The full InChI is InChI=1S/C20H26O/c1-12-9-18-15-10-13-6-7-14(21-2)11-17(13)20(18)8-4-3-5-16(20)19(12)15/h6-7,11-12,15-16,18-19H,3-5,8-10H2,1-2H3/t12?,15?,16-,18?,19+,20+/m1/s1.
What are the key properties of (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene?
(1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene has a molecular weight of 282.43 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S,14R)-4-methoxy-12-methylpentacyclo[8.8.0.01,14.02,7.09,13]octadeca-2(7),3,5-triene is sourced from PubChem (CID 139385883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).