[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate

C26H30O4S — CID 87505088

IUPAC[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(COS(C)(=O)=O)cc3CC[C@@H]2C1
InChIInChI=1S/C26H30O4S/c1-3-13-25(27)14-15-26(17-20-7-5-4-6-8-20)23(18-25)11-10-22-16-21(9-12-24(22)26)19-30-31(2,28)29/h4-9,12,16,23,27H,10-11,14-15,17-19H2,1-2H3/t23-,25-,26+/m1/s1
InChIKeyWXHHITOUWJJFDQ-ARMFNRFLSA-N
MW438.59 g/mol
LogP4.14
Rot. Bonds5

About [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate

[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate (PubChem CID 87505088) has the molecular formula C26H30O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate
PubChem CID87505088
Molecular FormulaC26H30O4S
Molecular Weight438.59 g/mol
Exact Mass438.19
IUPAC Name[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(COS(C)(=O)=O)cc3CC[C@@H]2C1
InChIInChI=1S/C26H30O4S/c1-3-13-25(27)14-15-26(17-20-7-5-4-6-8-20)23(18-25)11-10-22-16-21(9-12-24(22)26)19-30-31(2,28)29/h4-9,12,16,23,27H,10-11,14-15,17-19H2,1-2H3/t23-,25-,26+/m1/s1
InChIKeyWXHHITOUWJJFDQ-ARMFNRFLSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate?
The IUPAC name of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate (CID 87505088) is [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate?
The canonical SMILES for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate is CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(COS(C)(=O)=O)cc3CC[C@@H]2C1.
What is the InChIKey of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate?
The InChIKey is WXHHITOUWJJFDQ-ARMFNRFLSA-N. The full InChI is InChI=1S/C26H30O4S/c1-3-13-25(27)14-15-26(17-20-7-5-4-6-8-20)23(18-25)11-10-22-16-21(9-12-24(22)26)19-30-31(2,28)29/h4-9,12,16,23,27H,10-11,14-15,17-19H2,1-2H3/t23-,25-,26+/m1/s1.
What are the key properties of [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate?
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate has a molecular weight of 438.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate is sourced from PubChem (CID 87505088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).