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

C26H44O4 — CID 67929507

IUPAC(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-hexyl-6'-methylspiro[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(C)C12OCCO2
InChIInChI=1S/C26H44O4/c1-3-4-5-9-12-21-24-20(13-14-22(27)19-10-7-6-8-11-19)23(28)15-16-25(24,2)26(21)29-17-18-30-26/h13-14,19-24,27-28H,3-12,15-18H2,1-2H3/b14-13+/t20-,21?,22-,23+,24-,25-/m1/s1
InChIKeyDTDVRGXCZLJUJA-ICGXSQOUSA-N
MW420.63 g/mol
LogP5.22
Rot. Bonds8

About (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-hexyl-6'-methylspiro[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]-8'-hexyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929507) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-hexyl-6'-methylspiro[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]-8'-hexyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929507
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name(1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-hexyl-6'-methylspiro[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(C)C12OCCO2
InChIInChI=1S/C26H44O4/c1-3-4-5-9-12-21-24-20(13-14-22(27)19-10-7-6-8-11-19)23(28)15-16-25(24,2)26(21)29-17-18-30-26/h13-14,19-24,27-28H,3-12,15-18H2,1-2H3/b14-13+/t20-,21?,22-,23+,24-,25-/m1/s1
InChIKeyDTDVRGXCZLJUJA-ICGXSQOUSA-N
XLogP5.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 55.22
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'}

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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]-8'-hexyl-6'-methylspiro[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]-8'-hexyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929507) is (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-hexyl-6'-methylspiro[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]-8'-hexyl-6'-methylspiro[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]-8'-hexyl-6'-methylspiro[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(C)C12OCCO2.
What is the InChIKey of (1'R,2'S,3'S,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-hexyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is DTDVRGXCZLJUJA-ICGXSQOUSA-N. The full InChI is InChI=1S/C26H44O4/c1-3-4-5-9-12-21-24-20(13-14-22(27)19-10-7-6-8-11-19)23(28)15-16-25(24,2)26(21)29-17-18-30-26/h13-14,19-24,27-28H,3-12,15-18H2,1-2H3/b14-13+/t20-,21?,22-,23+,24-,25-/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]-8'-hexyl-6'-methylspiro[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]-8'-hexyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 420.63 g/mol, XLogP of 5.22, 8 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]-8'-hexyl-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).