(1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one

C29H40O2 — CID 10982700

IUPAC(1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCCC[C@@H]1[C@@H]2[C@H](C(=O)[C@H]1O[C@@H]1CCCC[C@H]1c1ccccc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C29H40O2/c1-2-3-4-5-9-15-24-26-21-17-18-22(19-21)27(26)28(30)29(24)31-25-16-11-10-14-23(25)20-12-7-6-8-13-20/h6-8,12-13,17-18,21-27,29H,2-5,9-11,14-16,19H2,1H3/t21-,22+,23+,24-,25-,26-,27-,29+/m1/s1
InChIKeyQVVHTDCJTBUWBZ-IWJZFXDUSA-N
MW420.64 g/mol
LogP7.10
Rot. Bonds9

About (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10982700) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10982700
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name(1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCCCCC[C@@H]1[C@@H]2[C@H](C(=O)[C@H]1O[C@@H]1CCCC[C@H]1c1ccccc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C29H40O2/c1-2-3-4-5-9-15-24-26-21-17-18-22(19-21)27(26)28(30)29(24)31-25-16-11-10-14-23(25)20-12-7-6-8-13-20/h6-8,12-13,17-18,21-27,29H,2-5,9-11,14-16,19H2,1H3/t21-,22+,23+,24-,25-,26-,27-,29+/m1/s1
InChIKeyQVVHTDCJTBUWBZ-IWJZFXDUSA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

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Related Compounds

(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one
CID 14780070
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 14780073
(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
CID 139125497
Bicyclo[2.2.1]heptan-3-one, 2-benzyloxy-1,7,7-trimethyl-
CID 561728
Bicyclo[2.2.1]heptan-2-one, 3-benzyloxy-1,7,7-trimethyl-
CID 562814
(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-(2-phenylcyclohexyl)oxycyclopentan-1-one
CID 71189268
cis-(2R,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-(2-phenylcyclohexyl)oxycyclopentan-1-one
CID 71194907
6-Methyl-1-(4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylheptan-1-one
CID 91195871
5-Hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one
CID 91420850
1-(4-Oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
CID 91802580
1-(4-Oxatricyclo[4.2.1.03,7]nonan-5-yl)-3-phenylhexan-1-one
CID 91804624
4,4-Dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one
CID 118422659

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10982700) is (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one is CCCCCCC[C@@H]1[C@@H]2[C@H](C(=O)[C@H]1O[C@@H]1CCCC[C@H]1c1ccccc1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is QVVHTDCJTBUWBZ-IWJZFXDUSA-N. The full InChI is InChI=1S/C29H40O2/c1-2-3-4-5-9-15-24-26-21-17-18-22(19-21)27(26)28(30)29(24)31-25-16-11-10-14-23(25)20-12-7-6-8-13-20/h6-8,12-13,17-18,21-27,29H,2-5,9-11,14-16,19H2,1H3/t21-,22+,23+,24-,25-,26-,27-,29+/m1/s1.
What are the key properties of (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 420.64 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10982700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).