[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate

C33H38O4 — CID 56975296

IUPAC[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate
SMILESCC1(C)C2CC[C@]1(C)C(c1cccc3ccccc13)C2OC(=O)C[C@@H](O)C[C@@H](O)C=Cc1ccccc1
InChIInChI=1S/C33H38O4/c1-32(2)28-18-19-33(32,3)30(27-15-9-13-23-12-7-8-14-26(23)27)31(28)37-29(36)21-25(35)20-24(34)17-16-22-10-5-4-6-11-22/h4-17,24-25,28,30-31,34-35H,18-21H2,1-3H3/t24-,25-,28?,30?,31?,33+/m0/s1
InChIKeyBNAHOWPRNSGDFW-MIHKQMSJSA-N
MW498.66 g/mol
LogP6.51
Rot. Bonds8

About [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate

[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate (PubChem CID 56975296) has the molecular formula C33H38O4 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate.

Molecular Properties

Compound Name[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate
PubChem CID56975296
Molecular FormulaC33H38O4
Molecular Weight498.66 g/mol
Exact Mass498.28
IUPAC Name[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate
SMILESCC1(C)C2CC[C@]1(C)C(c1cccc3ccccc13)C2OC(=O)C[C@@H](O)C[C@@H](O)C=Cc1ccccc1
InChIInChI=1S/C33H38O4/c1-32(2)28-18-19-33(32,3)30(27-15-9-13-23-12-7-8-14-26(23)27)31(28)37-29(36)21-25(35)20-24(34)17-16-22-10-5-4-6-11-22/h4-17,24-25,28,30-31,34-35H,18-21H2,1-3H3/t24-,25-,28?,30?,31?,33+/m0/s1
InChIKeyBNAHOWPRNSGDFW-MIHKQMSJSA-N
XLogP6.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57020716
[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57050521
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57212419
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57238355
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-oxohept-6-enoate
CID 13916933
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxyhept-6-enoate
CID 13916948
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S)-3-hydroxyhept-6-enoate
CID 13916949
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 11005539
propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 11959402
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 15099132
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 7-(4-methylphenyl)-3,5-dioxohept-6-enoate
CID 53903961
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3,5-dioxo-7-phenylhept-6-enoate
CID 53943861

Frequently Asked Questions

What is the IUPAC name of [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate?
The IUPAC name of [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate (CID 56975296) is [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate.
What is the SMILES notation for [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate?
The canonical SMILES for [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate is CC1(C)C2CC[C@]1(C)C(c1cccc3ccccc13)C2OC(=O)C[C@@H](O)C[C@@H](O)C=Cc1ccccc1.
What is the InChIKey of [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate?
The InChIKey is BNAHOWPRNSGDFW-MIHKQMSJSA-N. The full InChI is InChI=1S/C33H38O4/c1-32(2)28-18-19-33(32,3)30(27-15-9-13-23-12-7-8-14-26(23)27)31(28)37-29(36)21-25(35)20-24(34)17-16-22-10-5-4-6-11-22/h4-17,24-25,28,30-31,34-35H,18-21H2,1-3H3/t24-,25-,28?,30?,31?,33+/m0/s1.
What are the key properties of [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate?
[(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate has a molecular weight of 498.66 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-3,5-dihydroxy-7-phenylhept-6-enoate is sourced from PubChem (CID 56975296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).