(3S,4R)-4-[(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]pentane-1,3,4-triol

C20H32O4 — CID 101248089

IUPAC(3S,4R)-4-[(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]pentane-1,3,4-triol
SMILESC#CC[C@H]1O[C@@H]([C@](C)(O)[C@@H](O)CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C20H32O4/c1-6-7-15-17-13(4)8-9-14(12(2)3)18(17)19(24-15)20(5,23)16(22)10-11-21/h1,8,12,14-19,21-23H,7,9-11H2,2-5H3/t14-,15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyCCGQILAXZIXQIP-PDEMJFSWSA-N
MW336.47 g/mol
LogP2.13
Rot. Bonds6

About (3S,4R)-4-[(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]pentane-1,3,4-triol

(3S,4R)-4-[(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]pentane-1,3,4-triol (PubChem CID 101248089) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3S,4R)-4-[(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]pentane-1,3,4-triol.

Molecular Properties

Compound Name(3S,4R)-4-[(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]pentane-1,3,4-triol
PubChem CID101248089
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3S,4R)-4-[(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]pentane-1,3,4-triol
SMILESC#CC[C@H]1O[C@@H]([C@](C)(O)[C@@H](O)CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C20H32O4/c1-6-7-15-17-13(4)8-9-14(12(2)3)18(17)19(24-15)20(5,23)16(22)10-11-21/h1,8,12,14-19,21-23H,7,9-11H2,2-5H3/t14-,15-,16+,17-,18-,19-,20-/m1/s1
InChIKeyCCGQILAXZIXQIP-PDEMJFSWSA-N
XLogP2.13
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3S,4R)-4-[(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]pentane-1,3,4-triol?
The IUPAC name of (3S,4R)-4-[(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]pentane-1,3,4-triol (CID 101248089) is (3S,4R)-4-[(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]pentane-1,3,4-triol.
What is the SMILES notation for (3S,4R)-4-[(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]pentane-1,3,4-triol?
The canonical SMILES for (3S,4R)-4-[(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]pentane-1,3,4-triol is C#CC[C@H]1O[C@@H]([C@](C)(O)[C@@H](O)CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C.
What is the InChIKey of (3S,4R)-4-[(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]pentane-1,3,4-triol?
The InChIKey is CCGQILAXZIXQIP-PDEMJFSWSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-7-15-17-13(4)8-9-14(12(2)3)18(17)19(24-15)20(5,23)16(22)10-11-21/h1,8,12,14-19,21-23H,7,9-11H2,2-5H3/t14-,15-,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of (3S,4R)-4-[(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]pentane-1,3,4-triol?
(3S,4R)-4-[(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]pentane-1,3,4-triol has a molecular weight of 336.47 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(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]pentane-1,3,4-triol is sourced from PubChem (CID 101248089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).