(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde

C17H24O2 — CID 162988386

IUPAC(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde
SMILESC=C[C@@]1(C)CC[C@@H]2[C@@H](O/C(=C/C=O)[C@H]2C)[C@@H]1C(=C)C
InChIInChI=1S/C17H24O2/c1-6-17(5)9-7-13-12(4)14(8-10-18)19-16(13)15(17)11(2)3/h6,8,10,12-13,15-16H,1-2,7,9H2,3-5H3/b14-8+/t12-,13-,15-,16+,17-/m0/s1
InChIKeyVASHPTITBFOCQP-XUPRAZNRSA-N
MW260.38 g/mol
LogP3.90
Rot. Bonds3

About (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde

(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde (PubChem CID 162988386) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde
PubChem CID162988386
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde
SMILESC=C[C@@]1(C)CC[C@@H]2[C@@H](O/C(=C/C=O)[C@H]2C)[C@@H]1C(=C)C
InChIInChI=1S/C17H24O2/c1-6-17(5)9-7-13-12(4)14(8-10-18)19-16(13)15(17)11(2)3/h6,8,10,12-13,15-16H,1-2,7,9H2,3-5H3/b14-8+/t12-,13-,15-,16+,17-/m0/s1
InChIKeyVASHPTITBFOCQP-XUPRAZNRSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde with MolForge

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Related Compounds

methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
(3S,3aR,4S,6S,7S,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 131883150
(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate
CID 73067247
(3aS,6S,7R,7aS)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 23253246
[(3R,3aR,4R,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162991904
(1R,2R,3R,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 101280480
(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163011240
(1S,2S,3R)-1-ethenyl-1-methyl-3-propan-2-yl-2-prop-1-en-2-ylcyclohexane
CID 163017053
(3S,3aR,4S,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran-2,4-diol
CID 23844102
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
CID 15143900
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
[(3S,3aR,4S,6R,7R,7aS)-3-acetyloxy-6-ethenyl-3,6-dimethyl-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101297663

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde (CID 162988386) is (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde is C=C[C@@]1(C)CC[C@@H]2[C@@H](O/C(=C/C=O)[C@H]2C)[C@@H]1C(=C)C.
What is the InChIKey of (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde?
The InChIKey is VASHPTITBFOCQP-XUPRAZNRSA-N. The full InChI is InChI=1S/C17H24O2/c1-6-17(5)9-7-13-12(4)14(8-10-18)19-16(13)15(17)11(2)3/h6,8,10,12-13,15-16H,1-2,7,9H2,3-5H3/b14-8+/t12-,13-,15-,16+,17-/m0/s1.
What are the key properties of (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde?
(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde has a molecular weight of 260.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde is sourced from PubChem (CID 162988386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).