3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one

C30H32O4 — CID 170392392

IUPAC3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
SMILESC=C1C=C(C(=O)CCC2=CC3C=C(COCC4CCCC4(O)O)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C30H32O4/c1-20-13-26(17-24-5-2-3-7-28(20)24)29(31)11-9-21-14-23-10-8-22(16-25(23)15-21)18-34-19-27-6-4-12-30(27,32)33/h2-3,5,7-8,10,13-17,25,27-28,32-33H,1,4,6,9,11-12,18-19H2
InChIKeyZDCKBBVUZUHZKT-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.98
Rot. Bonds8

About 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one

3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one (PubChem CID 170392392) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
PubChem CID170392392
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
SMILESC=C1C=C(C(=O)CCC2=CC3C=C(COCC4CCCC4(O)O)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C30H32O4/c1-20-13-26(17-24-5-2-3-7-28(20)24)29(31)11-9-21-14-23-10-8-22(16-25(23)15-21)18-34-19-27-6-4-12-30(27,32)33/h2-3,5,7-8,10,13-17,25,27-28,32-33H,1,4,6,9,11-12,18-19H2
InChIKeyZDCKBBVUZUHZKT-UHFFFAOYSA-N
XLogP4.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The IUPAC name of 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one (CID 170392392) is 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one.
What is the SMILES notation for 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The canonical SMILES for 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one is C=C1C=C(C(=O)CCC2=CC3C=C(COCC4CCCC4(O)O)C=CC3=C2)C=C2C=CC=CC12.
What is the InChIKey of 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
The InChIKey is ZDCKBBVUZUHZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-20-13-26(17-24-5-2-3-7-28(20)24)29(31)11-9-21-14-23-10-8-22(16-25(23)15-21)18-34-19-27-6-4-12-30(27,32)33/h2-3,5,7-8,10,13-17,25,27-28,32-33H,1,4,6,9,11-12,18-19H2.
What are the key properties of 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one?
3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one has a molecular weight of 456.58 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one is sourced from PubChem (CID 170392392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).