(6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene

C41H46O3Se — CID 11006871

IUPAC(6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C[Se]c3ccccc3)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3C[C@@H]12
InChIInChI=1S/C41H46O3Se/c1-39(2)21-13-22-40(3)37(39)20-23-41(29-45-33-18-11-6-12-19-33)38(40)25-32-24-35(42-27-30-14-7-4-8-15-30)36(26-34(32)44-41)43-28-31-16-9-5-10-17-31/h4-12,14-19,24,26,37-38H,13,20-23,25,27-29H2,1-3H3/t37?,38-,40+,41-/m1/s1
InChIKeyHEONXCDKVCJRBJ-STCULTOMSA-N
MW665.78 g/mol
LogP9.21
Rot. Bonds9

About (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene

(6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene (PubChem CID 11006871) has the molecular formula C41H46O3Se and a molecular weight of 665.78 g/mol. Its IUPAC name is (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene.

Molecular Properties

Compound Name(6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene
PubChem CID11006871
Molecular FormulaC41H46O3Se
Molecular Weight665.78 g/mol
Exact Mass666.26
IUPAC Name(6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C[Se]c3ccccc3)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3C[C@@H]12
InChIInChI=1S/C41H46O3Se/c1-39(2)21-13-22-40(3)37(39)20-23-41(29-45-33-18-11-6-12-19-33)38(40)25-32-24-35(42-27-30-14-7-4-8-15-30)36(26-34(32)44-41)43-28-31-16-9-5-10-17-31/h4-12,14-19,24,26,37-38H,13,20-23,25,27-29H2,1-3H3/t37?,38-,40+,41-/m1/s1
InChIKeyHEONXCDKVCJRBJ-STCULTOMSA-N
XLogP9.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene with MolForge

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Related Compounds

(6R,6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-6-phenylselanyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene
CID 11039635
(4aS,6aS,12aS,12bS)-11-chloro-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-ol
CID 11285534
[(4aS,6aS,12aS,12bS)-11-chloro-4,4,6a,12b-tetramethyl-9,10-bis(phenylmethoxy)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-12-yl] acetate
CID 11365453
(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 11488798
(4bR,8aR)-4b,8,8-trimethyl-3-phenylmethoxy-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 638504
ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(4aS,6aS)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-ol
CID 143597170
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol
CID 90280548
5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethylcyclopentan-1-amine
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Frequently Asked Questions

What is the IUPAC name of (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene?
The IUPAC name of (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene (CID 11006871) is (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene.
What is the SMILES notation for (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene?
The canonical SMILES for (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene is CC1(C)CCC[C@@]2(C)C1CC[C@]1(C[Se]c3ccccc3)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3C[C@@H]12.
What is the InChIKey of (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene?
The InChIKey is HEONXCDKVCJRBJ-STCULTOMSA-N. The full InChI is InChI=1S/C41H46O3Se/c1-39(2)21-13-22-40(3)37(39)20-23-41(29-45-33-18-11-6-12-19-33)38(40)25-32-24-35(42-27-30-14-7-4-8-15-30)36(26-34(32)44-41)43-28-31-16-9-5-10-17-31/h4-12,14-19,24,26,37-38H,13,20-23,25,27-29H2,1-3H3/t37?,38-,40+,41-/m1/s1.
What are the key properties of (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene?
(6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene has a molecular weight of 665.78 g/mol, XLogP of 9.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene is sourced from PubChem (CID 11006871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).