(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol

C19H30O3 — CID 15226268

IUPAC(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol
SMILESC#CC[C@H]1O[C@@H]([C@](C)(O)CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C19H30O3/c1-6-7-15-16-13(4)8-9-14(12(2)3)17(16)18(22-15)19(5,21)10-11-20/h1,8,12,14-18,20-21H,7,9-11H2,2-5H3/t14-,15-,16-,17-,18-,19-/m1/s1
InChIKeyGTZOLAOOQHBKEX-MGYGNFHQSA-N
MW306.45 g/mol
LogP2.77
Rot. Bonds5

About (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol

(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol (PubChem CID 15226268) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol.

Molecular Properties

Compound Name(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol
PubChem CID15226268
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol
SMILESC#CC[C@H]1O[C@@H]([C@](C)(O)CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C19H30O3/c1-6-7-15-16-13(4)8-9-14(12(2)3)17(16)18(22-15)19(5,21)10-11-20/h1,8,12,14-18,20-21H,7,9-11H2,2-5H3/t14-,15-,16-,17-,18-,19-/m1/s1
InChIKeyGTZOLAOOQHBKEX-MGYGNFHQSA-N
XLogP2.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol?
The IUPAC name of (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol (CID 15226268) is (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol.
What is the SMILES notation for (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol?
The canonical SMILES for (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol is C#CC[C@H]1O[C@@H]([C@](C)(O)CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C.
What is the InChIKey of (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol?
The InChIKey is GTZOLAOOQHBKEX-MGYGNFHQSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-7-15-16-13(4)8-9-14(12(2)3)17(16)18(22-15)19(5,21)10-11-20/h1,8,12,14-18,20-21H,7,9-11H2,2-5H3/t14-,15-,16-,17-,18-,19-/m1/s1.
What are the key properties of (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol?
(3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol has a molecular weight of 306.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butane-1,3-diol is sourced from PubChem (CID 15226268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).