(7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate

C19H26O4 — CID 163076601

IUPAC(7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12Cc3occ(C)c3CC1(C)C(C)CC(O)C2
InChIInChI=1S/C19H26O4/c1-11(2)17(21)23-19-7-14(20)6-13(4)18(19,5)8-15-12(3)10-22-16(15)9-19/h10,13-14,20H,1,6-9H2,2-5H3
InChIKeyLGEOMYMJLRNTAP-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.34
Rot. Bonds2

About (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate

(7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate (PubChem CID 163076601) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate
PubChem CID163076601
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12Cc3occ(C)c3CC1(C)C(C)CC(O)C2
InChIInChI=1S/C19H26O4/c1-11(2)17(21)23-19-7-14(20)6-13(4)18(19,5)8-15-12(3)10-22-16(15)9-19/h10,13-14,20H,1,6-9H2,2-5H3
InChIKeyLGEOMYMJLRNTAP-UHFFFAOYSA-N
XLogP3.34
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate?
The IUPAC name of (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate (CID 163076601) is (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate?
The canonical SMILES for (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12Cc3occ(C)c3CC1(C)C(C)CC(O)C2.
What is the InChIKey of (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate?
The InChIKey is LGEOMYMJLRNTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-11(2)17(21)23-19-7-14(20)6-13(4)18(19,5)8-15-12(3)10-22-16(15)9-19/h10,13-14,20H,1,6-9H2,2-5H3.
What are the key properties of (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate?
(7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate has a molecular weight of 318.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163076601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).