3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde

C38H32O4 — CID 89108225

IUPAC3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde
SMILESCC1(C)CC(/C=C/C2=C(O)c3cc4ccccc4cc3C2=O)=C/C(=C/C=C/OCc2cc3ccccc3cc2C=O)C1
InChIInChI=1S/C38H32O4/c1-38(2)21-25(8-7-15-42-24-32-18-28-10-4-3-9-27(28)17-31(32)23-39)16-26(22-38)13-14-33-36(40)34-19-29-11-5-6-12-30(29)20-35(34)37(33)41/h3-20,23,40H,21-22,24H2,1-2H3/b14-13+,15-7+,25-8-
InChIKeyXDTDDLDDJYQDKJ-WWCNTMOCSA-N
MW552.67 g/mol
LogP9.23
Rot. Bonds7

About 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde

3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde (PubChem CID 89108225) has the molecular formula C38H32O4 and a molecular weight of 552.67 g/mol. Its IUPAC name is 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde
PubChem CID89108225
Molecular FormulaC38H32O4
Molecular Weight552.67 g/mol
Exact Mass552.23
IUPAC Name3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde
SMILESCC1(C)CC(/C=C/C2=C(O)c3cc4ccccc4cc3C2=O)=C/C(=C/C=C/OCc2cc3ccccc3cc2C=O)C1
InChIInChI=1S/C38H32O4/c1-38(2)21-25(8-7-15-42-24-32-18-28-10-4-3-9-27(28)17-31(32)23-39)16-26(22-38)13-14-33-36(40)34-19-29-11-5-6-12-30(29)20-35(34)37(33)41/h3-20,23,40H,21-22,24H2,1-2H3/b14-13+,15-7+,25-8-
InChIKeyXDTDDLDDJYQDKJ-WWCNTMOCSA-N
XLogP9.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde?
The IUPAC name of 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde (CID 89108225) is 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde.
What is the SMILES notation for 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde?
The canonical SMILES for 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde is CC1(C)CC(/C=C/C2=C(O)c3cc4ccccc4cc3C2=O)=C/C(=C/C=C/OCc2cc3ccccc3cc2C=O)C1.
What is the InChIKey of 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde?
The InChIKey is XDTDDLDDJYQDKJ-WWCNTMOCSA-N. The full InChI is InChI=1S/C38H32O4/c1-38(2)21-25(8-7-15-42-24-32-18-28-10-4-3-9-27(28)17-31(32)23-39)16-26(22-38)13-14-33-36(40)34-19-29-11-5-6-12-30(29)20-35(34)37(33)41/h3-20,23,40H,21-22,24H2,1-2H3/b14-13+,15-7+,25-8-.
What are the key properties of 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde?
3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde has a molecular weight of 552.67 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enoxy]methyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 89108225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).