(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol

C16H24O2 — CID 10944795

IUPAC(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC/C(=C\C)[C@@]21C
InChIInChI=1S/C16H24O2/c1-6-11-10-18-13-8-9-15(3,4)14(12(17)7-2)16(11,13)5/h2,6,12-14,17H,8-10H2,1,3-5H3/b11-6+/t12-,13-,14-,16-/m0/s1
InChIKeyNIKOTZMIKGOZKH-JFIBHDIVSA-N
MW248.37 g/mol
LogP2.77
Rot. Bonds1

About (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol

(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol (PubChem CID 10944795) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol
PubChem CID10944795
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol
SMILESC#C[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC/C(=C\C)[C@@]21C
InChIInChI=1S/C16H24O2/c1-6-11-10-18-13-8-9-15(3,4)14(12(17)7-2)16(11,13)5/h2,6,12-14,17H,8-10H2,1,3-5H3/b11-6+/t12-,13-,14-,16-/m0/s1
InChIKeyNIKOTZMIKGOZKH-JFIBHDIVSA-N
XLogP2.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol?
The IUPAC name of (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol (CID 10944795) is (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol.
What is the SMILES notation for (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol?
The canonical SMILES for (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol is C#C[C@H](O)[C@H]1C(C)(C)CC[C@@H]2OC/C(=C\C)[C@@]21C.
What is the InChIKey of (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol?
The InChIKey is NIKOTZMIKGOZKH-JFIBHDIVSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-11-10-18-13-8-9-15(3,4)14(12(17)7-2)16(11,13)5/h2,6,12-14,17H,8-10H2,1,3-5H3/b11-6+/t12-,13-,14-,16-/m0/s1.
What are the key properties of (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol?
(1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol has a molecular weight of 248.37 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3Z,3aS,4S,7aS)-3-ethylidene-3a,5,5-trimethyl-4,6,7,7a-tetrahydro-1-benzofuran-4-yl]prop-2-yn-1-ol is sourced from PubChem (CID 10944795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).