[4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate

C28H30O4 — CID 11133778

IUPAC[4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate
SMILESO=C(Oc1ccc2oc(C34CC5C[C@H](C3)[C@@H](C5)C4)cc(=O)c2c1)C12CC3C[C@H](C1)[C@@H](C3)C2
InChIInChI=1S/C28H30O4/c29-23-8-25(27-9-15-3-17(11-27)18(4-15)12-27)32-24-2-1-21(7-22(23)24)31-26(30)28-10-16-5-19(13-28)20(6-16)14-28/h1-2,7-8,15-20H,3-6,9-14H2/t15?,16?,17-,18+,19-,20+,27?,28?
InChIKeyPHPDOKWOXJIKIA-KNMCUDBUSA-N
MW430.54 g/mol
LogP5.60
Rot. Bonds3

About [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate

[4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate (PubChem CID 11133778) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate.

Molecular Properties

Compound Name[4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate
PubChem CID11133778
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name[4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate
SMILESO=C(Oc1ccc2oc(C34CC5C[C@H](C3)[C@@H](C5)C4)cc(=O)c2c1)C12CC3C[C@H](C1)[C@@H](C3)C2
InChIInChI=1S/C28H30O4/c29-23-8-25(27-9-15-3-17(11-27)18(4-15)12-27)32-24-2-1-21(7-22(23)24)31-26(30)28-10-16-5-19(13-28)20(6-16)14-28/h1-2,7-8,15-20H,3-6,9-14H2/t15?,16?,17-,18+,19-,20+,27?,28?
InChIKeyPHPDOKWOXJIKIA-KNMCUDBUSA-N
XLogP5.60
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate with MolForge

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Related Compounds

[4-(4-methylphenoxy)phenyl] tricyclo[3.3.1.03,7]nonane-1-carboxylate
CID 163967675
1,3-benzodioxol-5-yl adamantane-1-carboxylate
CID 4068914
[2-(1-adamantyl)-4-sulfanylidenechromen-6-yl] sulfamate
CID 101258736
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
CID 129035738
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
(2,3-dihydroxyphenyl) adamantane-1-carboxylate
CID 123805811
1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate
CID 67946480
(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
CID 2829061
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
CID 3743194
[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate
CID 164611357
2-(adamantane-1-carbonyl)benzo[f]chromen-3-one
CID 13067769

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate?
The IUPAC name of [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate (CID 11133778) is [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate.
What is the SMILES notation for [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate?
The canonical SMILES for [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate is O=C(Oc1ccc2oc(C34CC5C[C@H](C3)[C@@H](C5)C4)cc(=O)c2c1)C12CC3C[C@H](C1)[C@@H](C3)C2.
What is the InChIKey of [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate?
The InChIKey is PHPDOKWOXJIKIA-KNMCUDBUSA-N. The full InChI is InChI=1S/C28H30O4/c29-23-8-25(27-9-15-3-17(11-27)18(4-15)12-27)32-24-2-1-21(7-22(23)24)31-26(30)28-10-16-5-19(13-28)20(6-16)14-28/h1-2,7-8,15-20H,3-6,9-14H2/t15?,16?,17-,18+,19-,20+,27?,28?.
What are the key properties of [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate?
[4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate has a molecular weight of 430.54 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-[(3R,7S)-1-tricyclo[3.3.1.03,7]nonanyl]chromen-6-yl] (3S,7R)-tricyclo[3.3.1.03,7]nonane-1-carboxylate is sourced from PubChem (CID 11133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).