3,4-dihydrochrysen-1-yl adamantane-1-carboxylate

C29H28O2 — CID 174909750

IUPAC3,4-dihydrochrysen-1-yl adamantane-1-carboxylate
SMILESO=C(OC1=CCCc2c1ccc1c2ccc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H28O2/c30-28(29-15-18-12-19(16-29)14-20(13-18)17-29)31-27-7-3-6-23-25-9-8-21-4-1-2-5-22(21)24(25)10-11-26(23)27/h1-2,4-5,7-11,18-20H,3,6,12-17H2
InChIKeyMMKQIKWJGGUUJP-UHFFFAOYSA-N
MW408.54 g/mol
LogP7.04
Rot. Bonds2

About 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate

3,4-dihydrochrysen-1-yl adamantane-1-carboxylate (PubChem CID 174909750) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate.

Molecular Properties

Compound Name3,4-dihydrochrysen-1-yl adamantane-1-carboxylate
PubChem CID174909750
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name3,4-dihydrochrysen-1-yl adamantane-1-carboxylate
SMILESO=C(OC1=CCCc2c1ccc1c2ccc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H28O2/c30-28(29-15-18-12-19(16-29)14-20(13-18)17-29)31-27-7-3-6-23-25-9-8-21-4-1-2-5-22(21)24(25)10-11-26(23)27/h1-2,4-5,7-11,18-20H,3,6,12-17H2
InChIKeyMMKQIKWJGGUUJP-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate?
The IUPAC name of 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate (CID 174909750) is 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate.
What is the SMILES notation for 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate?
The canonical SMILES for 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate is O=C(OC1=CCCc2c1ccc1c2ccc2ccccc21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate?
The InChIKey is MMKQIKWJGGUUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2/c30-28(29-15-18-12-19(16-29)14-20(13-18)17-29)31-27-7-3-6-23-25-9-8-21-4-1-2-5-22(21)24(25)10-11-26(23)27/h1-2,4-5,7-11,18-20H,3,6,12-17H2.
What are the key properties of 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate?
3,4-dihydrochrysen-1-yl adamantane-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydrochrysen-1-yl adamantane-1-carboxylate is sourced from PubChem (CID 174909750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).