(1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol

C15H26O3 — CID 14681670

IUPAC(1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol
SMILESC=C1C[C@H](O)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)C[C@@H]1O
InChIInChI=1S/C15H26O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyBTXJIKSSLQOYHS-VQJWOFKYSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol

(1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol (PubChem CID 14681670) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol.

Molecular Properties

Compound Name(1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol
PubChem CID14681670
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol
SMILESC=C1C[C@H](O)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)C[C@@H]1O
InChIInChI=1S/C15H26O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyBTXJIKSSLQOYHS-VQJWOFKYSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol with MolForge

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Related Compounds

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CID 101997924
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(3R,3aR,4S,8R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
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Trichocarotin H
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CID 10633479
(3S,3aR,4R,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol?
The IUPAC name of (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol (CID 14681670) is (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol.
What is the SMILES notation for (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol?
The canonical SMILES for (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol is C=C1C[C@H](O)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)C[C@@H]1O.
What is the InChIKey of (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol?
The InChIKey is BTXJIKSSLQOYHS-VQJWOFKYSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)15(18)6-5-14(4)8-12(17)10(3)7-11(16)13(14)15/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol?
(1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,8S,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,5,8-triol is sourced from PubChem (CID 14681670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).