[(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

C29H42O6 — CID 163039554

IUPAC[(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
SMILESC=C1CC[C@H]2[C@](C)(CC[C@H](O)C(=C)C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C29H42O6/c1-16(2)23(31)11-13-29(8)24-10-9-17(3)22(28(24,7)14-12-25(29)35-20(6)30)15-21-26(32)18(4)19(5)34-27(21)33/h22-25,31-32H,1,3,9-15H2,2,4-8H3/t22-,23+,24-,25+,28-,29+/m1/s1
InChIKeyUCNIKIQFSZAFQI-GEMPJMHSSA-N
MW486.65 g/mol
LogP5.54
Rot. Bonds7

About [(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

[(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 (PubChem CID 163039554) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163039554
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name[(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
SMILESC=C1CC[C@H]2[C@](C)(CC[C@H](O)C(=C)C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C29H42O6/c1-16(2)23(31)11-13-29(8)24-10-9-17(3)22(28(24,7)14-12-25(29)35-20(6)30)15-21-26(32)18(4)19(5)34-27(21)33/h22-25,31-32H,1,3,9-15H2,2,4-8H3/t22-,23+,24-,25+,28-,29+/m1/s1
InChIKeyUCNIKIQFSZAFQI-GEMPJMHSSA-N
XLogP5.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
CID 162653354
[(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
[(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
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
[5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 14137873
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
[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 57395002
[(1S,2S,5S,6S,7R,10R)-2,6,10,13,14-pentamethyl-6-(4-methylpent-3-enyl)-16-oxo-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] acetate
CID 102261406
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
[(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
methyl 5-[[6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
CID 12917730

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@H]2[C@](C)(CC[C@H](O)C(=C)C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O.
What is the InChIKey of [(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?
The InChIKey is UCNIKIQFSZAFQI-GEMPJMHSSA-N. The full InChI is InChI=1S/C29H42O6/c1-16(2)23(31)11-13-29(8)24-10-9-17(3)22(28(24,7)14-12-25(29)35-20(6)30)15-21-26(32)18(4)19(5)34-27(21)33/h22-25,31-32H,1,3,9-15H2,2,4-8H3/t22-,23+,24-,25+,28-,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163039554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).