[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate

C29H42O5 — CID 163016078

IUPAC[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
SMILESC=C1CCC2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@@]2(C)[C@@H]1Cc1c(OC)cc(C)oc1=O
InChIInChI=1S/C29H42O5/c1-17-9-10-24-28(6,21(17)16-20-22(32-8)15-18(2)33-26(20)31)13-11-23-27(4,5)25(34-19(3)30)12-14-29(23,24)7/h15,21,23-25H,1,9-14,16H2,2-8H3/t21-,23?,24?,25+,28+,29+/m1/s1
InChIKeySWPMQTFNOVDXPL-MCXQUKNKSA-N
MW470.65 g/mol
LogP6.26
Rot. Bonds4

About [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate

[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate (PubChem CID 163016078) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
PubChem CID163016078
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
SMILESC=C1CCC2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@@]2(C)[C@@H]1Cc1c(OC)cc(C)oc1=O
InChIInChI=1S/C29H42O5/c1-17-9-10-24-28(6,21(17)16-20-22(32-8)15-18(2)33-26(20)31)13-11-23-27(4,5)25(34-19(3)30)12-14-29(23,24)7/h15,21,23-25H,1,9-14,16H2,2-8H3/t21-,23?,24?,25+,28+,29+/m1/s1
InChIKeySWPMQTFNOVDXPL-MCXQUKNKSA-N
XLogP6.26
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate with MolForge

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Related Compounds

2-(7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid
CID 139588219
2-[(1R,4bR,7S,8aR,10aS)-7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 156580536
[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11391855
[(2S,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 7002233
[(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
CID 162816682
[(2S,4aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-6-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 23824610
[(1S,2S,4aR,5R,8aR)-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1-[(3S)-3-hydroxy-4-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 163039554
[(1R,4aR,4bR,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl acetate
CID 11337006
3-[[(2S,3aR,5aR,6R,9aR,9bS)-5a,9b-dimethyl-7-methylidene-2-(2-methylprop-1-enyl)-2,3a,4,5,6,8,9,9a-octahydro-1H-benzo[e][1]benzofuran-6-yl]methyl]-4-methoxy-5,6-dimethylpyran-2-one
CID 127033676
(2S,4aR,5S,8aR)-5-[(2,5-dimethoxyphenyl)methyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11451205
ethyl (1R,2S,4aR,5S,8aR)-2-acetyloxy-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11372420
[(3S,4aR,6aR,6aS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 162945376

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate?
The IUPAC name of [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate (CID 163016078) is [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate is C=C1CCC2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@@]2(C)[C@@H]1Cc1c(OC)cc(C)oc1=O.
What is the InChIKey of [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate?
The InChIKey is SWPMQTFNOVDXPL-MCXQUKNKSA-N. The full InChI is InChI=1S/C29H42O5/c1-17-9-10-24-28(6,21(17)16-20-22(32-8)15-18(2)33-26(20)31)13-11-23-27(4,5)25(34-19(3)30)12-14-29(23,24)7/h15,21,23-25H,1,9-14,16H2,2-8H3/t21-,23?,24?,25+,28+,29+/m1/s1.
What are the key properties of [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate?
[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate has a molecular weight of 470.65 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 163016078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).