[(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate

C21H30O3 — CID 10592553

IUPAC[(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate
SMILESCOc1cc2c(cc1C)CC[C@@H]1[C@H](CCCC1(C)C)[C@H]2OC(C)=O
InChIInChI=1S/C21H30O3/c1-13-11-15-8-9-18-16(7-6-10-21(18,3)4)20(24-14(2)22)17(15)12-19(13)23-5/h11-12,16,18,20H,6-10H2,1-5H3/t16-,18+,20+/m0/s1
InChIKeySIWOAKVCBQNIKV-ILZDJORESA-N
MW330.47 g/mol
LogP5.00
Rot. Bonds2

About [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate

[(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate (PubChem CID 10592553) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate.

Molecular Properties

Compound Name[(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate
PubChem CID10592553
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate
SMILESCOc1cc2c(cc1C)CC[C@@H]1[C@H](CCCC1(C)C)[C@H]2OC(C)=O
InChIInChI=1S/C21H30O3/c1-13-11-15-8-9-18-16(7-6-10-21(18,3)4)20(24-14(2)22)17(15)12-19(13)23-5/h11-12,16,18,20H,6-10H2,1-5H3/t16-,18+,20+/m0/s1
InChIKeySIWOAKVCBQNIKV-ILZDJORESA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate with MolForge

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Related Compounds

(1R,2S,11R)-2-hydroxy-5-methoxy-6,12,12-trimethyltricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-9-one
CID 10804337
methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate
CID 101447051
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491
[(8R,9S,13S,14S)-2-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87849864
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(2,2-dimethylcyclopentyl)-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 107176525
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11439167
[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
CID 95561924
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
(6,7-dimethoxy-3-hexadecacyclo[25.17.1.02,11.04,9.012,43.014,41.016,40.018,38.020,37.022,35.025,34.028,33.029,44.030,42.031,39.032,36]pentatetraconta-4,6,8-trienyl) acetate
CID 123298016

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate?
The IUPAC name of [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate (CID 10592553) is [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate.
What is the SMILES notation for [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate?
The canonical SMILES for [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate is COc1cc2c(cc1C)CC[C@@H]1[C@H](CCCC1(C)C)[C@H]2OC(C)=O.
What is the InChIKey of [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate?
The InChIKey is SIWOAKVCBQNIKV-ILZDJORESA-N. The full InChI is InChI=1S/C21H30O3/c1-13-11-15-8-9-18-16(7-6-10-21(18,3)4)20(24-14(2)22)17(15)12-19(13)23-5/h11-12,16,18,20H,6-10H2,1-5H3/t16-,18+,20+/m0/s1.
What are the key properties of [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate?
[(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate has a molecular weight of 330.47 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,8R)-14-methoxy-7,7,13-trimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trienyl] acetate is sourced from PubChem (CID 10592553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).