(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol

C28H34O — CID 52937451

IUPAC(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
SMILESC=C(c1ccccc1)[C@@]12C[C@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H34O/c1-3-4-5-8-17-24-18-25-19-26(29)20-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
InChIKeyBISTUQHMVLSHNR-REUBFRLUSA-N
MW386.58 g/mol
LogP7.28
Rot. Bonds8

About (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol

(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol (PubChem CID 52937451) has the molecular formula C28H34O and a molecular weight of 386.58 g/mol. Its IUPAC name is (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
PubChem CID52937451
Molecular FormulaC28H34O
Molecular Weight386.58 g/mol
Exact Mass386.26
IUPAC Name(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
SMILESC=C(c1ccccc1)[C@@]12C[C@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H34O/c1-3-4-5-8-17-24-18-25-19-26(29)20-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1
InChIKeyBISTUQHMVLSHNR-REUBFRLUSA-N
XLogP7.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl phenylbutanol
CID 99870
trans-(1R,3R)-3-[4-(2-methylnonan-2-yl)phenyl]cyclohexan-1-ol
CID 44452506
cis-(1R,3S)-3-[4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol
CID 44452649
(1R*,3S*)-3-[4-(1,1-dimethylheptyl)phenyl]cyclohexanol
CID 44452650
(1R,3R,4R)-4-(3-hydroxypropyl)-3-[4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
CID 44452712
(1r,3ar,6ar)-5-Hexyl-4-Phenyl-3a-(1-Phenylethenyl)-1,2,3,3a,6,6a-Hexahydropentalen-1-Ol
CID 52936713
4-Phenylcyclohexanol
CID 79497
(1R,3R,4R)-4-(3-hydroxypropyl)-3-[4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol
CID 44452397
(1R,3R,4R)-4-(3-hydroxypropyl)-3-[4-(2-methylhexan-2-yl)phenyl]cyclohexan-1-ol
CID 44452424
trans-(1R,3R)-3-[4-(2-methyldecan-2-yl)phenyl]cyclohexan-1-ol
CID 44452507
trans-(1R,3R)-3-[4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
CID 44452561
trans-(1R,3R)-3-[4-(2-methylhexan-2-yl)phenyl]cyclohexan-1-ol
CID 44452580

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol?
The IUPAC name of (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol (CID 52937451) is (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol.
What is the SMILES notation for (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol?
The canonical SMILES for (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol is C=C(c1ccccc1)[C@@]12C[C@H](O)C[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol?
The InChIKey is BISTUQHMVLSHNR-REUBFRLUSA-N. The full InChI is InChI=1S/C28H34O/c1-3-4-5-8-17-24-18-25-19-26(29)20-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1.
What are the key properties of (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol?
(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol has a molecular weight of 386.58 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol is sourced from PubChem (CID 52937451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).