(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol

C30H34O — CID 153312876

IUPAC(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol
SMILESC#CC1(O)CC[C@@]2(C(=C)c3ccccc3)C(c3ccccc3)=C(CCCCCC)CC12
InChIInChI=1S/C30H34O/c1-4-6-7-10-19-26-22-27-29(31,5-2)20-21-30(27,23(3)24-15-11-8-12-16-24)28(26)25-17-13-9-14-18-25/h2,8-9,11-18,27,31H,3-4,6-7,10,19-22H2,1H3/t27?,29?,30-/m0/s1
InChIKeyPKDPTYHFZPXEKL-ISLPKECHSA-N
MW410.60 g/mol
LogP7.29
Rot. Bonds8

About (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol

(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol (PubChem CID 153312876) has the molecular formula C30H34O and a molecular weight of 410.60 g/mol. Its IUPAC name is (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol.

Molecular Properties

Compound Name(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol
PubChem CID153312876
Molecular FormulaC30H34O
Molecular Weight410.60 g/mol
Exact Mass410.26
IUPAC Name(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol
SMILESC#CC1(O)CC[C@@]2(C(=C)c3ccccc3)C(c3ccccc3)=C(CCCCCC)CC12
InChIInChI=1S/C30H34O/c1-4-6-7-10-19-26-22-27-29(31,5-2)20-21-30(27,23(3)24-15-11-8-12-16-24)28(26)25-17-13-9-14-18-25/h2,8-9,11-18,27,31H,3-4,6-7,10,19-22H2,1H3/t27?,29?,30-/m0/s1
InChIKeyPKDPTYHFZPXEKL-ISLPKECHSA-N
XLogP7.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol with MolForge

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Related Compounds

(1r,3ar,6ar)-5-Hexyl-4-Phenyl-3a-(1-Phenylethenyl)-1,2,3,3a,6,6a-Hexahydropentalen-1-Ol
CID 52936713
(1s,3ar,6ar)-5-Hexyl-4-Phenyl-3a-(1-Phenylethenyl)-1,2,3,3a,6,6a-Hexahydropentalen-1-Ol
CID 52937449
rac-(1R,5R,6R)-3-Hexyl-6-hydroxy-2-phenyl-1-(phenylvinyl)-bicyclo[3.3.0]oct-2-ene
CID 139030533
SS-Rjw100
CID 155289254
(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52936819
(2R,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52937451
(1R,3aR,6aR)-5-hexyl-3a-[1-(2-methylphenyl)ethenyl]-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155522503
(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155557666
(1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155539274
(1R,3aR,6aR)-3a-[1-(2-fluorophenyl)ethenyl]-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155564002
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 253747
5,5,6-Trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 588961

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol?
The IUPAC name of (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol (CID 153312876) is (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol.
What is the SMILES notation for (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol?
The canonical SMILES for (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol is C#CC1(O)CC[C@@]2(C(=C)c3ccccc3)C(c3ccccc3)=C(CCCCCC)CC12.
What is the InChIKey of (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol?
The InChIKey is PKDPTYHFZPXEKL-ISLPKECHSA-N. The full InChI is InChI=1S/C30H34O/c1-4-6-7-10-19-26-22-27-29(31,5-2)20-21-30(27,23(3)24-15-11-8-12-16-24)28(26)25-17-13-9-14-18-25/h2,8-9,11-18,27,31H,3-4,6-7,10,19-22H2,1H3/t27?,29?,30-/m0/s1.
What are the key properties of (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol?
(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol has a molecular weight of 410.60 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol is sourced from PubChem (CID 153312876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).