[(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate

C28H36O4S — CID 11145097

IUPAC[(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate
SMILESCC(C)=C/C=C/[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(OS(C)(=O)=O)c2OCc1ccccc1
InChIInChI=1S/C28H36O4S/c1-19(2)11-10-12-20(3)24-16-15-21(4)26-25(24)17-22(5)27(32-33(6,29)30)28(26)31-18-23-13-8-7-9-14-23/h7-14,17,20-21,24H,15-16,18H2,1-6H3/b12-10+/t20-,21-,24+/m0/s1
InChIKeyTYFILFUWMDJPCL-UYPNGPOCSA-N
MW468.66 g/mol
LogP7.05
Rot. Bonds8

About [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate

[(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate (PubChem CID 11145097) has the molecular formula C28H36O4S and a molecular weight of 468.66 g/mol. Its IUPAC name is [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate
PubChem CID11145097
Molecular FormulaC28H36O4S
Molecular Weight468.66 g/mol
Exact Mass468.23
IUPAC Name[(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate
SMILESCC(C)=C/C=C/[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(OS(C)(=O)=O)c2OCc1ccccc1
InChIInChI=1S/C28H36O4S/c1-19(2)11-10-12-20(3)24-16-15-21(4)26-25(24)17-22(5)27(32-33(6,29)30)28(26)31-18-23-13-8-7-9-14-23/h7-14,17,20-21,24H,15-16,18H2,1-6H3/b12-10+/t20-,21-,24+/m0/s1
InChIKeyTYFILFUWMDJPCL-UYPNGPOCSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-methoxy-4,7-dimethyl-1-(6-methylhepta-3,5-dien-2-yl)-5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 91586402
[(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
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947
(E)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 117422190
(1S,2R)-2-amino-1-cyclopropyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171265367
(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-enamide
CID 170876730
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
[6-cyclohexyloxy-1-methyl-2-(2-methylpropyl)-1-oxido-3-phenylmethoxy-2H-pyrazin-1-ium-5-yl] methanesulfonate
CID 174247756

Frequently Asked Questions

What is the IUPAC name of [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate?
The IUPAC name of [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate (CID 11145097) is [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate.
What is the SMILES notation for [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate?
The canonical SMILES for [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate is CC(C)=C/C=C/[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(OS(C)(=O)=O)c2OCc1ccccc1.
What is the InChIKey of [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate?
The InChIKey is TYFILFUWMDJPCL-UYPNGPOCSA-N. The full InChI is InChI=1S/C28H36O4S/c1-19(2)11-10-12-20(3)24-16-15-21(4)26-25(24)17-22(5)27(32-33(6,29)30)28(26)31-18-23-13-8-7-9-14-23/h7-14,17,20-21,24H,15-16,18H2,1-6H3/b12-10+/t20-,21-,24+/m0/s1.
What are the key properties of [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate?
[(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate has a molecular weight of 468.66 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S)-3,8-dimethyl-5-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-1-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl] methanesulfonate is sourced from PubChem (CID 11145097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).