(Z)-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]pent-3-en-1-ol

C20H30O2 — CID 11208878

IUPAC(Z)-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]pent-3-en-1-ol
SMILESC#CC[C@H]1O[C@@H](/C(C)=C\CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C20H30O2/c1-6-8-17-18-14(4)10-11-16(13(2)3)19(18)20(22-17)15(5)9-7-12-21/h1,9-10,13,16-21H,7-8,11-12H2,2-5H3/b15-9-/t16-,17-,18-,19-,20+/m1/s1
InChIKeyNJMXWIKKAGQGLJ-VPRYQKAGSA-N
MW302.46 g/mol
LogP3.96
Rot. Bonds5

About (Z)-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]pent-3-en-1-ol

(Z)-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]pent-3-en-1-ol (PubChem CID 11208878) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (Z)-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]pent-3-en-1-ol.

Molecular Properties

Compound Name(Z)-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]pent-3-en-1-ol
PubChem CID11208878
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(Z)-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]pent-3-en-1-ol
SMILESC#CC[C@H]1O[C@@H](/C(C)=C\CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C
InChIInChI=1S/C20H30O2/c1-6-8-17-18-14(4)10-11-16(13(2)3)19(18)20(22-17)15(5)9-7-12-21/h1,9-10,13,16-21H,7-8,11-12H2,2-5H3/b15-9-/t16-,17-,18-,19-,20+/m1/s1
InChIKeyNJMXWIKKAGQGLJ-VPRYQKAGSA-N
XLogP3.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.96
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'}

Analyze (Z)-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]pent-3-en-1-ol with MolForge

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Related Compounds

(E)-3-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]but-2-en-1-ol
CID 10882926
(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
CID 11167422
(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]pentan-1-ol
CID 59026897
(3-Methyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-6-yl)methanol
CID 59986087
2,3,5-trimethyl-6-(6-methyl-3-propan-2-yloct-4-ynyl)-3,6-dihydro-2H-pyran
CID 68215122
4-methyl-2-methylidene-5-(6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl)pentan-1-ol
CID 72493476
[(1R,5S)-3-ethynyl-5-methoxy-4-methyl-6-methylidenecyclohex-3-en-1-yl]methanol
CID 126549777
(5S,8R)-8-(3,6-dihydro-2H-pyran-6-yl)-4,5-dimethylnonan-1-ol
CID 138474293
(1S,2R,4R)-5-ethynyl-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 172571436
4-(4-Methyloxolan-2-yl)cyclododec-3-en-1-ol
CID 173571125
(1R,2R,3R,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol
CID 10037570
(1R,2S,3S,10R)-11-methyl-2-prop-1-en-2-yl-13-oxabicyclo[8.2.1]tridec-11-en-4-yn-3-ol
CID 10377268

Frequently Asked Questions

What is the IUPAC name of (Z)-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]pent-3-en-1-ol?
The IUPAC name of (Z)-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]pent-3-en-1-ol (CID 11208878) is (Z)-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]pent-3-en-1-ol.
What is the SMILES notation for (Z)-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]pent-3-en-1-ol?
The canonical SMILES for (Z)-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]pent-3-en-1-ol is C#CC[C@H]1O[C@@H](/C(C)=C\CCO)[C@H]2[C@@H]1C(C)=CC[C@@H]2C(C)C.
What is the InChIKey of (Z)-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]pent-3-en-1-ol?
The InChIKey is NJMXWIKKAGQGLJ-VPRYQKAGSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-8-17-18-14(4)10-11-16(13(2)3)19(18)20(22-17)15(5)9-7-12-21/h1,9-10,13,16-21H,7-8,11-12H2,2-5H3/b15-9-/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (Z)-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]pent-3-en-1-ol?
(Z)-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]pent-3-en-1-ol has a molecular weight of 302.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-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]pent-3-en-1-ol is sourced from PubChem (CID 11208878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).