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

C26H46O4 — CID 134846316

IUPAC(3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one
SMILESC=C[C@@H](C)CC[C@@H]1OC2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(C)=O)O2
InChIInChI=1S/C26H46O4/c1-8-17(2)9-12-24-18(3)13-15-26(29-24)16-14-20(5)25(30-26)19(4)10-11-23(28)21(6)22(7)27/h8,17-21,23-25,28H,1,9-16H2,2-7H3/t17-,18-,19-,20+,21-,23+,24+,25+,26?/m1/s1
InChIKeyRLHLTAGSVKXMJJ-OKEFWUQWSA-N
MW422.65 g/mol
LogP5.92
Rot. Bonds10

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

(3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one (PubChem CID 134846316) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one.

Molecular Properties

Compound Name(3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one
PubChem CID134846316
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name(3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one
SMILESC=C[C@@H](C)CC[C@@H]1OC2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(C)=O)O2
InChIInChI=1S/C26H46O4/c1-8-17(2)9-12-24-18(3)13-15-26(29-24)16-14-20(5)25(30-26)19(4)10-11-23(28)21(6)22(7)27/h8,17-21,23-25,28H,1,9-16H2,2-7H3/t17-,18-,19-,20+,21-,23+,24+,25+,26?/m1/s1
InChIKeyRLHLTAGSVKXMJJ-OKEFWUQWSA-N
XLogP5.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one 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 (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one?
The IUPAC name of (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one (CID 134846316) is (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one.
What is the SMILES notation for (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one?
The canonical SMILES for (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one is C=C[C@@H](C)CC[C@@H]1OC2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(C)=O)O2.
What is the InChIKey of (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one?
The InChIKey is RLHLTAGSVKXMJJ-OKEFWUQWSA-N. The full InChI is InChI=1S/C26H46O4/c1-8-17(2)9-12-24-18(3)13-15-26(29-24)16-14-20(5)25(30-26)19(4)10-11-23(28)21(6)22(7)27/h8,17-21,23-25,28H,1,9-16H2,2-7H3/t17-,18-,19-,20+,21-,23+,24+,25+,26?/m1/s1.
What are the key properties of (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one?
(3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one has a molecular weight of 422.65 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7R)-7-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-hydroxy-3-methyloctan-2-one is sourced from PubChem (CID 134846316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).