(2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one

C32H42O5 — CID 11283536

IUPAC(2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one
SMILESCOc1ccc(CO[C@H]2C[C@H]3C(=O)O[C@@H](CC(C)C)c4ccccc4[C@H](CC(C)C)O[C@@H]3C=C2C)cc1
InChIInChI=1S/C32H42O5/c1-20(2)15-29-25-9-7-8-10-26(25)30(16-21(3)4)37-32(33)27-18-28(22(5)17-31(27)36-29)35-19-23-11-13-24(34-6)14-12-23/h7-14,17,20-21,27-31H,15-16,18-19H2,1-6H3/t27-,28+,29+,30+,31-/m1/s1
InChIKeyLOOHWXSMWYVNEC-MOUVJORGSA-N
MW506.68 g/mol
LogP7.36
Rot. Bonds8

About (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one

(2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one (PubChem CID 11283536) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one.

Molecular Properties

Compound Name(2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one
PubChem CID11283536
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name(2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one
SMILESCOc1ccc(CO[C@H]2C[C@H]3C(=O)O[C@@H](CC(C)C)c4ccccc4[C@H](CC(C)C)O[C@@H]3C=C2C)cc1
InChIInChI=1S/C32H42O5/c1-20(2)15-29-25-9-7-8-10-26(25)30(16-21(3)4)37-32(33)27-18-28(22(5)17-31(27)36-29)35-19-23-11-13-24(34-6)14-12-23/h7-14,17,20-21,27-31H,15-16,18-19H2,1-6H3/t27-,28+,29+,30+,31-/m1/s1
InChIKeyLOOHWXSMWYVNEC-MOUVJORGSA-N
XLogP7.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one
CID 11339322
(3S,6S,9S,12S)-3-benzyl-12-[(4-methoxyphenyl)methyl]-15-(2-methylpropyl)-6,9-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
CID 102532086
2-[(4-methoxyphenyl)methoxy]cyclohexan-1-one
CID 11149013
(1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one
CID 132599118
(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[(4-methoxyphenyl)methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 122595071
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde
CID 44517861
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde
CID 24796955
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
CID 11738257
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CID 70907910

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one?
The IUPAC name of (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one (CID 11283536) is (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one.
What is the SMILES notation for (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one?
The canonical SMILES for (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one is COc1ccc(CO[C@H]2C[C@H]3C(=O)O[C@@H](CC(C)C)c4ccccc4[C@H](CC(C)C)O[C@@H]3C=C2C)cc1.
What is the InChIKey of (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one?
The InChIKey is LOOHWXSMWYVNEC-MOUVJORGSA-N. The full InChI is InChI=1S/C32H42O5/c1-20(2)15-29-25-9-7-8-10-26(25)30(16-21(3)4)37-32(33)27-18-28(22(5)17-31(27)36-29)35-19-23-11-13-24(34-6)14-12-23/h7-14,17,20-21,27-31H,15-16,18-19H2,1-6H3/t27-,28+,29+,30+,31-/m1/s1.
What are the key properties of (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one?
(2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one has a molecular weight of 506.68 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S,11S,13aR)-2-[(4-methoxyphenyl)methoxy]-3-methyl-6,11-bis(2-methylpropyl)-1,2,4a,6,11,13a-hexahydrobenzo[c][2,6]benzodioxonin-13-one is sourced from PubChem (CID 11283536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).