(4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol

C30H52O3 — CID 129287642

IUPAC(4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol
SMILESCCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CCCO)C2)CC=C2C[C@@H](OC3CCCCO3)CC[C@@]21C
InChIInChI=1S/C30H52O3/c1-4-5-10-28-27(24-13-12-23(20-24)22(2)9-8-18-31)15-14-25-21-26(16-17-30(25,28)3)33-29-11-6-7-19-32-29/h14,22-24,26-29,31H,4-13,15-21H2,1-3H3/t22-,23+,24-,26+,27+,28+,29?,30+/m1/s1
InChIKeyRDHCGTHSGVAXGI-HKGFEFLNSA-N
MW460.74 g/mol
LogP7.67
Rot. Bonds10

About (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol

(4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol (PubChem CID 129287642) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol.

Molecular Properties

Compound Name(4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol
PubChem CID129287642
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol
SMILESCCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CCCO)C2)CC=C2C[C@@H](OC3CCCCO3)CC[C@@]21C
InChIInChI=1S/C30H52O3/c1-4-5-10-28-27(24-13-12-23(20-24)22(2)9-8-18-31)15-14-25-21-26(16-17-30(25,28)3)33-29-11-6-7-19-32-29/h14,22-24,26-29,31H,4-13,15-21H2,1-3H3/t22-,23+,24-,26+,27+,28+,29?,30+/m1/s1
InChIKeyRDHCGTHSGVAXGI-HKGFEFLNSA-N
XLogP7.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol?
The IUPAC name of (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol (CID 129287642) is (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol.
What is the SMILES notation for (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol?
The canonical SMILES for (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol is CCCC[C@H]1[C@H]([C@@H]2CC[C@H]([C@H](C)CCCO)C2)CC=C2C[C@@H](OC3CCCCO3)CC[C@@]21C.
What is the InChIKey of (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol?
The InChIKey is RDHCGTHSGVAXGI-HKGFEFLNSA-N. The full InChI is InChI=1S/C30H52O3/c1-4-5-10-28-27(24-13-12-23(20-24)22(2)9-8-18-31)15-14-25-21-26(16-17-30(25,28)3)33-29-11-6-7-19-32-29/h14,22-24,26-29,31H,4-13,15-21H2,1-3H3/t22-,23+,24-,26+,27+,28+,29?,30+/m1/s1.
What are the key properties of (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol?
(4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol has a molecular weight of 460.74 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S,3R)-3-[(1S,2S,6S,8aR)-1-butyl-8a-methyl-6-(oxan-2-yloxy)-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]cyclopentyl]pentan-1-ol is sourced from PubChem (CID 129287642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).