(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C31H54O4 — CID 67929487

IUPAC(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCCCCCCC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(CCCCCC)C12OCCO2
InChIInChI=1S/C31H54O4/c1-3-5-7-12-16-26-29-25(17-18-27(32)24-14-10-9-11-15-24)28(33)19-21-30(29,20-13-8-6-4-2)31(26)34-22-23-35-31/h17-18,24-29,32-33H,3-16,19-23H2,1-2H3/b18-17+/t25-,26?,27-,28+,29-,30-/m1/s1
InChIKeyPFERDWKVFNPESV-NPMUFGNHSA-N
MW490.77 g/mol
LogP7.17
Rot. Bonds13

About (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929487) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929487
Molecular FormulaC31H54O4
Molecular Weight490.77 g/mol
Exact Mass490.40
IUPAC Name(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCCCCCCC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(CCCCCC)C12OCCO2
InChIInChI=1S/C31H54O4/c1-3-5-7-12-16-26-29-25(17-18-27(32)24-14-10-9-11-15-24)28(33)19-21-30(29,20-13-8-6-4-2)31(26)34-22-23-35-31/h17-18,24-29,32-33H,3-16,19-23H2,1-2H3/b18-17+/t25-,26?,27-,28+,29-,30-/m1/s1
InChIKeyPFERDWKVFNPESV-NPMUFGNHSA-N
XLogP7.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929487) is (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CCCCCCC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(CCCCCC)C12OCCO2.
What is the InChIKey of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is PFERDWKVFNPESV-NPMUFGNHSA-N. The full InChI is InChI=1S/C31H54O4/c1-3-5-7-12-16-26-29-25(17-18-27(32)24-14-10-9-11-15-24)28(33)19-21-30(29,20-13-8-6-4-2)31(26)34-22-23-35-31/h17-18,24-29,32-33H,3-16,19-23H2,1-2H3/b18-17+/t25-,26?,27-,28+,29-,30-/m1/s1.
What are the key properties of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 490.77 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6',8'-dihexylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).