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

C28H34O — CID 139030533

IUPAC(1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(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+/m1/s1
InChIKeyZFXMYHPLTQTTFW-XZSHQJGLSA-N
MW386.58 g/mol
LogP7.28
Rot. Bonds8

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

(1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (PubChem CID 139030533) has the molecular formula C28H34O and a molecular weight of 386.58 g/mol. Its IUPAC name is (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
PubChem CID139030533
Molecular FormulaC28H34O
Molecular Weight386.58 g/mol
Exact Mass386.26
IUPAC Name(1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
SMILESC=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(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+/m1/s1
InChIKeyZFXMYHPLTQTTFW-XZSHQJGLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The IUPAC name of (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol (CID 139030533) is (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The canonical SMILES for (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is C=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
The InChIKey is ZFXMYHPLTQTTFW-XZSHQJGLSA-N. The full InChI is InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(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+/m1/s1.
What are the key properties of (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol?
(1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-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 (1R,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol is sourced from PubChem (CID 139030533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).