(3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

C19H22O3 — CID 71461204

IUPAC(3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OCOC)cc3)CC[C@H]12
InChIInChI=1S/C19H22O3/c1-13-3-10-18(20)19-15(6-9-17(13)19)11-14-4-7-16(8-5-14)22-12-21-2/h3-5,7-8,10,15,17,19H,1,6,9,11-12H2,2H3/t15-,17+,19+/m0/s1
InChIKeyWGBXQTVEOBVHHN-KVSKMBFKSA-N
MW298.38 g/mol
LogP3.55
Rot. Bonds5

About (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

(3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (PubChem CID 71461204) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
PubChem CID71461204
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OCOC)cc3)CC[C@H]12
InChIInChI=1S/C19H22O3/c1-13-3-10-18(20)19-15(6-9-17(13)19)11-14-4-7-16(8-5-14)22-12-21-2/h3-5,7-8,10,15,17,19H,1,6,9,11-12H2,2H3/t15-,17+,19+/m0/s1
InChIKeyWGBXQTVEOBVHHN-KVSKMBFKSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (CID 71461204) is (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OCOC)cc3)CC[C@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The InChIKey is WGBXQTVEOBVHHN-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-3-10-18(20)19-15(6-9-17(13)19)11-14-4-7-16(8-5-14)22-12-21-2/h3-5,7-8,10,15,17,19H,1,6,9,11-12H2,2H3/t15-,17+,19+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
(3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one has a molecular weight of 298.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-[[4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 71461204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).