[(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate

C34H42O4S — CID 134836065

IUPAC[(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(C)CCC[C@]3(C)c4cc(OCc5ccccc5)c(C(C)C)cc4CCC23)cc1
InChIInChI=1S/C34H42O4S/c1-24(2)29-20-27-14-17-32-33(4,23-38-39(35,36)28-15-12-25(3)13-16-28)18-9-19-34(32,5)30(27)21-31(29)37-22-26-10-7-6-8-11-26/h6-8,10-13,15-16,20-21,24,32H,9,14,17-19,22-23H2,1-5H3/t32?,33-,34+/m0/s1
InChIKeyIKNVJDFLVYDNOB-PRIWKQAOSA-N
MW546.77 g/mol
LogP8.11
Rot. Bonds8

About [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate

[(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134836065) has the molecular formula C34H42O4S and a molecular weight of 546.77 g/mol. Its IUPAC name is [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID134836065
Molecular FormulaC34H42O4S
Molecular Weight546.77 g/mol
Exact Mass546.28
IUPAC Name[(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(C)CCC[C@]3(C)c4cc(OCc5ccccc5)c(C(C)C)cc4CCC23)cc1
InChIInChI=1S/C34H42O4S/c1-24(2)29-20-27-14-17-32-33(4,23-38-39(35,36)28-15-12-25(3)13-16-28)18-9-19-34(32,5)30(27)21-31(29)37-22-26-10-7-6-8-11-26/h6-8,10-13,15-16,20-21,24,32H,9,14,17-19,22-23H2,1-5H3/t32?,33-,34+/m0/s1
InChIKeyIKNVJDFLVYDNOB-PRIWKQAOSA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

Anthracen-9-yl 3-methoxybenzenesulfonate
CID 23729679
Anthracen-9-yl 4-methoxybenzenesulfonate
CID 23729779
ethyl (1E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-N-(4-methylphenyl)sulfonylethanimidate
CID 155527486
5-[4-(2-Hexadecyl-2,5,7,8-tetramethyl-chroman-6-yl)oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
CID 16077465
8-decyloxypyrene-1,3,6-trisulfonic acid trisodium salt
CID 14099332
(4aS,10aS)-6-benzyloxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 484399
5-[4-(2-Heptyl-2,5,7,8-tetramethyl-chroman-6-yl)oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
CID 16077466
3-[1-Methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate
CID 134886059
(s)-6-Benzyloxy-2,5,7,8-tetramethyl-2-[2-tosyloxyethyl]-chroman
CID 11225673
3-Naphthalen-2-yloxypropyl 4-methylbenzenesulfonate
CID 11566595
Diphenyliodonium-9,10-dimethoxyanthracene-2-sulfonate
CID 15404962
8-Decoxypyrene-1,3,6-trisulfonic acid
CID 5047017

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate (CID 134836065) is [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(C)CCC[C@]3(C)c4cc(OCc5ccccc5)c(C(C)C)cc4CCC23)cc1.
What is the InChIKey of [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IKNVJDFLVYDNOB-PRIWKQAOSA-N. The full InChI is InChI=1S/C34H42O4S/c1-24(2)29-20-27-14-17-32-33(4,23-38-39(35,36)28-15-12-25(3)13-16-28)18-9-19-34(32,5)30(27)21-31(29)37-22-26-10-7-6-8-11-26/h6-8,10-13,15-16,20-21,24,32H,9,14,17-19,22-23H2,1-5H3/t32?,33-,34+/m0/s1.
What are the key properties of [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate?
[(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 546.77 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS)-1,4a-dimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134836065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).