(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid

C25H44O5 — CID 10550278

IUPAC(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)O)O2
InChIInChI=1S/C25H44O5/c1-7-16(2)8-11-22-17(3)12-14-25(29-22)15-13-19(5)23(30-25)18(4)9-10-21(26)20(6)24(27)28/h7,16-23,26H,1,8-15H2,2-6H3,(H,27,28)/t16-,17-,18-,19+,20+,21+,22+,23+,25-/m1/s1
InChIKeyVPBLSDBAOAQEPA-CRMFXRLMSA-N
MW424.62 g/mol
LogP5.41
Rot. Bonds10

About (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid

(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid (PubChem CID 10550278) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid
PubChem CID10550278
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)O)O2
InChIInChI=1S/C25H44O5/c1-7-16(2)8-11-22-17(3)12-14-25(29-22)15-13-19(5)23(30-25)18(4)9-10-21(26)20(6)24(27)28/h7,16-23,26H,1,8-15H2,2-6H3,(H,27,28)/t16-,17-,18-,19+,20+,21+,22+,23+,25-/m1/s1
InChIKeyVPBLSDBAOAQEPA-CRMFXRLMSA-N
XLogP5.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid?
The IUPAC name of (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid (CID 10550278) is (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid.
What is the SMILES notation for (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid?
The canonical SMILES for (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid is C=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)O)O2.
What is the InChIKey of (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid?
The InChIKey is VPBLSDBAOAQEPA-CRMFXRLMSA-N. The full InChI is InChI=1S/C25H44O5/c1-7-16(2)8-11-22-17(3)12-14-25(29-22)15-13-19(5)23(30-25)18(4)9-10-21(26)20(6)24(27)28/h7,16-23,26H,1,8-15H2,2-6H3,(H,27,28)/t16-,17-,18-,19+,20+,21+,22+,23+,25-/m1/s1.
What are the key properties of (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid?
(2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid has a molecular weight of 424.62 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-6-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-hydroxy-2-methylheptanoic acid is sourced from PubChem (CID 10550278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).