(3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol

C15H24O3 — CID 23844102

IUPAC(3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol
SMILESC=C[C@@]1(C)C[C@H](O)[C@@H]2[C@@H](OC(O)[C@H]2C)[C@@H]1C(=C)C
InChIInChI=1S/C15H24O3/c1-6-15(5)7-10(16)11-9(4)14(17)18-13(11)12(15)8(2)3/h6,9-14,16-17H,1-2,7H2,3-5H3/t9-,10-,11+,12-,13+,14?,15-/m0/s1
InChIKeyMBEPPDZSASXOQP-DVVCGZSFSA-N
MW252.35 g/mol
LogP2.11
Rot. Bonds2

About (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol

(3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol (PubChem CID 23844102) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol.

Molecular Properties

Compound Name(3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol
PubChem CID23844102
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol
SMILESC=C[C@@]1(C)C[C@H](O)[C@@H]2[C@@H](OC(O)[C@H]2C)[C@@H]1C(=C)C
InChIInChI=1S/C15H24O3/c1-6-15(5)7-10(16)11-9(4)14(17)18-13(11)12(15)8(2)3/h6,9-14,16-17H,1-2,7H2,3-5H3/t9-,10-,11+,12-,13+,14?,15-/m0/s1
InChIKeyMBEPPDZSASXOQP-DVVCGZSFSA-N
XLogP2.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol?
The IUPAC name of (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol (CID 23844102) is (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol.
What is the SMILES notation for (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol?
The canonical SMILES for (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol is C=C[C@@]1(C)C[C@H](O)[C@@H]2[C@@H](OC(O)[C@H]2C)[C@@H]1C(=C)C.
What is the InChIKey of (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol?
The InChIKey is MBEPPDZSASXOQP-DVVCGZSFSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-15(5)7-10(16)11-9(4)14(17)18-13(11)12(15)8(2)3/h6,9-14,16-17H,1-2,7H2,3-5H3/t9-,10-,11+,12-,13+,14?,15-/m0/s1.
What are the key properties of (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol?
(3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol has a molecular weight of 252.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol is sourced from PubChem (CID 23844102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).