methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate

C20H32O3 — CID 177493413

IUPACmethyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate
SMILESCOC(=O)/C=C1/CCC2C(CC[C@@]3(C)C2CC[C@@H]3OC)C1(C)C
InChIInChI=1S/C20H32O3/c1-19(2)13(12-18(21)23-5)6-7-14-15(19)10-11-20(3)16(14)8-9-17(20)22-4/h12,14-17H,6-11H2,1-5H3/b13-12-/t14?,15?,16?,17-,20-/m0/s1
InChIKeyWQNUUKRBROGMTN-NJAIIWGHSA-N
MW320.47 g/mol
LogP4.36
Rot. Bonds2

About methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate

methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate (PubChem CID 177493413) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate
PubChem CID177493413
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate
SMILESCOC(=O)/C=C1/CCC2C(CC[C@@]3(C)C2CC[C@@H]3OC)C1(C)C
InChIInChI=1S/C20H32O3/c1-19(2)13(12-18(21)23-5)6-7-14-15(19)10-11-20(3)16(14)8-9-17(20)22-4/h12,14-17H,6-11H2,1-5H3/b13-12-/t14?,15?,16?,17-,20-/m0/s1
InChIKeyWQNUUKRBROGMTN-NJAIIWGHSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate with MolForge

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Related Compounds

methyl (2Z)-2-[(3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetate
CID 10830578
(8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13215786
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(2S,8R,9S,10R,13S,14S,17S)-2-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10471150
(5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70563054
(17-methoxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methanolate;rubidium(1+)
CID 144653553
methyl 3-[[6-(3-hydroxy-3-methylbutyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy]prop-2-enoate
CID 123890479
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
CID 69022399
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11405332

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate (CID 177493413) is methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate is COC(=O)/C=C1/CCC2C(CC[C@@]3(C)C2CC[C@@H]3OC)C1(C)C.
What is the InChIKey of methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate?
The InChIKey is WQNUUKRBROGMTN-NJAIIWGHSA-N. The full InChI is InChI=1S/C20H32O3/c1-19(2)13(12-18(21)23-5)6-7-14-15(19)10-11-20(3)16(14)8-9-17(20)22-4/h12,14-17H,6-11H2,1-5H3/b13-12-/t14?,15?,16?,17-,20-/m0/s1.
What are the key properties of methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate?
methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate has a molecular weight of 320.47 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate is sourced from PubChem (CID 177493413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).