[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate

C28H36O4S — CID 10983529

IUPAC[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
SMILESCC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(OCc4ccccc4)c(OS(C)(=O)=O)c(C)c1c32
InChIInChI=1S/C28H36O4S/c1-17(2)14-22-15-19(4)23-13-12-18(3)24-26(23)25(22)20(5)27(32-33(6,29)30)28(24)31-16-21-10-8-7-9-11-21/h7-11,14,18-19,22-23H,12-13,15-16H2,1-6H3/t18-,19-,22-,23+/m0/s1
InChIKeyVZDFDRZEUZGSHO-DHNNRRLOSA-N
MW468.66 g/mol
LogP6.98
Rot. Bonds6

About [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate

[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate (PubChem CID 10983529) has the molecular formula C28H36O4S and a molecular weight of 468.66 g/mol. Its IUPAC name is [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
PubChem CID10983529
Molecular FormulaC28H36O4S
Molecular Weight468.66 g/mol
Exact Mass468.23
IUPAC Name[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate
SMILESCC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(OCc4ccccc4)c(OS(C)(=O)=O)c(C)c1c32
InChIInChI=1S/C28H36O4S/c1-17(2)14-22-15-19(4)23-13-12-18(3)24-26(23)25(22)20(5)27(32-33(6,29)30)28(24)31-16-21-10-8-7-9-11-21/h7-11,14,18-19,22-23H,12-13,15-16H2,1-6H3/t18-,19-,22-,23+/m0/s1
InChIKeyVZDFDRZEUZGSHO-DHNNRRLOSA-N
XLogP6.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate with MolForge

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Related Compounds

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CID 11145097
(4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
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2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
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(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate?
The IUPAC name of [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate (CID 10983529) is [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate.
What is the SMILES notation for [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate?
The canonical SMILES for [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate is CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(OCc4ccccc4)c(OS(C)(=O)=O)c(C)c1c32.
What is the InChIKey of [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate?
The InChIKey is VZDFDRZEUZGSHO-DHNNRRLOSA-N. The full InChI is InChI=1S/C28H36O4S/c1-17(2)14-22-15-19(4)23-13-12-18(3)24-26(23)25(22)20(5)27(32-33(6,29)30)28(24)31-16-21-10-8-7-9-11-21/h7-11,14,18-19,22-23H,12-13,15-16H2,1-6H3/t18-,19-,22-,23+/m0/s1.
What are the key properties of [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate?
[(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate has a molecular weight of 468.66 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S,6aR,9S)-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-1-phenylmethoxy-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl] methanesulfonate is sourced from PubChem (CID 10983529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).