(1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one

C18H26O4 — CID 71484521

IUPAC(1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one
SMILESCO/C=C/[C@]12C=C[C@H](C)[C@](C)(COCOC)C1=CC(=O)[C@H]2C
InChIInChI=1S/C18H26O4/c1-13-6-7-18(8-9-20-4)14(2)15(19)10-16(18)17(13,3)11-22-12-21-5/h6-10,13-14H,11-12H2,1-5H3/b9-8+/t13-,14+,17-,18-/m0/s1
InChIKeyXHKWENCZUUDDPV-KCNRQWPMSA-N
MW306.40 g/mol
LogP3.11
Rot. Bonds6

About (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one

(1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one (PubChem CID 71484521) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one.

Molecular Properties

Compound Name(1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one
PubChem CID71484521
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one
SMILESCO/C=C/[C@]12C=C[C@H](C)[C@](C)(COCOC)C1=CC(=O)[C@H]2C
InChIInChI=1S/C18H26O4/c1-13-6-7-18(8-9-20-4)14(2)15(19)10-16(18)17(13,3)11-22-12-21-5/h6-10,13-14H,11-12H2,1-5H3/b9-8+/t13-,14+,17-,18-/m0/s1
InChIKeyXHKWENCZUUDDPV-KCNRQWPMSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one?
The IUPAC name of (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one (CID 71484521) is (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one.
What is the SMILES notation for (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one?
The canonical SMILES for (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one is CO/C=C/[C@]12C=C[C@H](C)[C@](C)(COCOC)C1=CC(=O)[C@H]2C.
What is the InChIKey of (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one?
The InChIKey is XHKWENCZUUDDPV-KCNRQWPMSA-N. The full InChI is InChI=1S/C18H26O4/c1-13-6-7-18(8-9-20-4)14(2)15(19)10-16(18)17(13,3)11-22-12-21-5/h6-10,13-14H,11-12H2,1-5H3/b9-8+/t13-,14+,17-,18-/m0/s1.
What are the key properties of (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one?
(1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one has a molecular weight of 306.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7aS)-7a-[(E)-2-methoxyethenyl]-4-(methoxymethoxymethyl)-1,4,5-trimethyl-1,5-dihydroinden-2-one is sourced from PubChem (CID 71484521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).