(1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol

C21H36O4 — CID 162868706

IUPAC(1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol
SMILESC=C1CC[C@H](O)C(=C)CC[C@@H](C(C)C)/C=C/C[C@@](C)(O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H36O4/c1-14(2)17-7-6-12-21(5,25)13-19(23)20(24)16(4)9-11-18(22)15(3)8-10-17/h6-7,14,17-20,22-25H,3-4,8-13H2,1-2,5H3/b7-6+/t17-,18-,19+,20+,21+/m0/s1
InChIKeyVWTJAPTYTKEMSK-VYBHUOEBSA-N
MW352.52 g/mol
LogP3.12
Rot. Bonds1

About (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol

(1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol (PubChem CID 162868706) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol.

Molecular Properties

Compound Name(1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol
PubChem CID162868706
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol
SMILESC=C1CC[C@H](O)C(=C)CC[C@@H](C(C)C)/C=C/C[C@@](C)(O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H36O4/c1-14(2)17-7-6-12-21(5,25)13-19(23)20(24)16(4)9-11-18(22)15(3)8-10-17/h6-7,14,17-20,22-25H,3-4,8-13H2,1-2,5H3/b7-6+/t17-,18-,19+,20+,21+/m0/s1
InChIKeyVWTJAPTYTKEMSK-VYBHUOEBSA-N
XLogP3.12
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol?
The IUPAC name of (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol (CID 162868706) is (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol.
What is the SMILES notation for (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol?
The canonical SMILES for (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol is C=C1CC[C@H](O)C(=C)CC[C@@H](C(C)C)/C=C/C[C@@](C)(O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol?
The InChIKey is VWTJAPTYTKEMSK-VYBHUOEBSA-N. The full InChI is InChI=1S/C21H36O4/c1-14(2)17-7-6-12-21(5,25)13-19(23)20(24)16(4)9-11-18(22)15(3)8-10-17/h6-7,14,17-20,22-25H,3-4,8-13H2,1-2,5H3/b7-6+/t17-,18-,19+,20+,21+/m0/s1.
What are the key properties of (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol?
(1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol has a molecular weight of 352.52 g/mol, XLogP of 3.12, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6E,8S,12S)-4-methyl-11,15-dimethylidene-8-propan-2-ylcyclopentadec-6-ene-1,2,4,12-tetrol is sourced from PubChem (CID 162868706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).