(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

C41H46O3Se — CID 11039635

IUPAC(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
SMILESCC1(C)CCC[C@@]2(C)C1C[C@@H]([Se]c1ccccc1)[C@]1(C)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3C[C@@H]12
InChIInChI=1S/C41H46O3Se/c1-39(2)21-14-22-40(3)36(39)26-38(45-32-19-12-7-13-20-32)41(4)37(40)24-31-23-34(42-27-29-15-8-5-9-16-29)35(25-33(31)44-41)43-28-30-17-10-6-11-18-30/h5-13,15-20,23,25,36-38H,14,21-22,24,26-28H2,1-4H3/t36?,37-,38-,40+,41-/m1/s1
InChIKeyGSTZRDUKOXXIHW-DITPGJFJSA-N
MW665.78 g/mol
LogP9.21
Rot. Bonds8

About (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

(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 (PubChem CID 11039635) has the molecular formula C41H46O3Se and a molecular weight of 665.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11039635
Molecular FormulaC41H46O3Se
Molecular Weight665.78 g/mol
Exact Mass666.26
IUPAC Name(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
SMILESCC1(C)CCC[C@@]2(C)C1C[C@@H]([Se]c1ccccc1)[C@]1(C)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3C[C@@H]12
InChIInChI=1S/C41H46O3Se/c1-39(2)21-14-22-40(3)36(39)26-38(45-32-19-12-7-13-20-32)41(4)37(40)24-31-23-34(42-27-29-15-8-5-9-16-29)35(25-33(31)44-41)43-28-30-17-10-6-11-18-30/h5-13,15-20,23,25,36-38H,14,21-22,24,26-28H2,1-4H3/t36?,37-,38-,40+,41-/m1/s1
InChIKeyGSTZRDUKOXXIHW-DITPGJFJSA-N
XLogP9.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 (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 with MolForge

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Related Compounds

(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
(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
(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
[(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
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ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCC[C@@]2(C)C1C[C@@H]([Se]c1ccccc1)[C@]1(C)Oc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is GSTZRDUKOXXIHW-DITPGJFJSA-N. The full InChI is InChI=1S/C41H46O3Se/c1-39(2)21-14-22-40(3)36(39)26-38(45-32-19-12-7-13-20-32)41(4)37(40)24-31-23-34(42-27-29-15-8-5-9-16-29)35(25-33(31)44-41)43-28-30-17-10-6-11-18-30/h5-13,15-20,23,25,36-38H,14,21-22,24,26-28H2,1-4H3/t36?,37-,38-,40+,41-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 665.78 g/mol, XLogP of 9.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11039635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).