(1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol

C16H26O2 — CID 139114976

IUPAC(1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol
SMILESC=C(C)C[C@@H]1O[C@H](O)[C@@H]2[C@H]1C(=C)CC[C@H]2C(C)C
InChIInChI=1S/C16H26O2/c1-9(2)8-13-14-11(5)6-7-12(10(3)4)15(14)16(17)18-13/h10,12-17H,1,5-8H2,2-4H3/t12-,13-,14-,15-,16-/m0/s1
InChIKeyKYTYDJLKGRGTMB-QXKUPLGCSA-N
MW250.38 g/mol
LogP3.52
Rot. Bonds3

About (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol

(1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol (PubChem CID 139114976) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol.

Molecular Properties

Compound Name(1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol
PubChem CID139114976
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol
SMILESC=C(C)C[C@@H]1O[C@H](O)[C@@H]2[C@H]1C(=C)CC[C@H]2C(C)C
InChIInChI=1S/C16H26O2/c1-9(2)8-13-14-11(5)6-7-12(10(3)4)15(14)16(17)18-13/h10,12-17H,1,5-8H2,2-4H3/t12-,13-,14-,15-,16-/m0/s1
InChIKeyKYTYDJLKGRGTMB-QXKUPLGCSA-N
XLogP3.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol?
The IUPAC name of (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol (CID 139114976) is (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol.
What is the SMILES notation for (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol?
The canonical SMILES for (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol is C=C(C)C[C@@H]1O[C@H](O)[C@@H]2[C@H]1C(=C)CC[C@H]2C(C)C.
What is the InChIKey of (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol?
The InChIKey is KYTYDJLKGRGTMB-QXKUPLGCSA-N. The full InChI is InChI=1S/C16H26O2/c1-9(2)8-13-14-11(5)6-7-12(10(3)4)15(14)16(17)18-13/h10,12-17H,1,5-8H2,2-4H3/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol?
(1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol has a molecular weight of 250.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,7S,7aS)-4-methylidene-3-(2-methylprop-2-enyl)-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-ol is sourced from PubChem (CID 139114976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).