(2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione

C20H18O3 — CID 98159910

IUPAC(2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione
SMILESO=C1OC(=O)[C@@H]2c3c(ccc4ccccc34)[C@H]3CCCC[C@@H]3[C@H]12
InChIInChI=1S/C20H18O3/c21-19-17-14-8-4-3-7-13(14)15-10-9-11-5-1-2-6-12(11)16(15)18(17)20(22)23-19/h1-2,5-6,9-10,13-14,17-18H,3-4,7-8H2/t13-,14-,17-,18+/m0/s1
InChIKeyGMVBBHPSZDEHRJ-DFEHZGFQSA-N
MW306.36 g/mol
LogP3.91
Rot. Bonds

About (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione

(2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione (PubChem CID 98159910) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione
PubChem CID98159910
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione
SMILESO=C1OC(=O)[C@@H]2c3c(ccc4ccccc34)[C@H]3CCCC[C@@H]3[C@H]12
InChIInChI=1S/C20H18O3/c21-19-17-14-8-4-3-7-13(14)15-10-9-11-5-1-2-6-12(11)16(15)18(17)20(22)23-19/h1-2,5-6,9-10,13-14,17-18H,3-4,7-8H2/t13-,14-,17-,18+/m0/s1
InChIKeyGMVBBHPSZDEHRJ-DFEHZGFQSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione with MolForge

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Related Compounds

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CID 101352887
cis-(1R,2R)-2-(2-cyclohexylnaphthalen-1-yl)cyclohexan-1-ol
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CID 91491967
14-(2-ethylcyclopentyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene-13,15-dione
CID 146221039
(2S,9S)-10-oxatetracyclo[9.8.0.02,9.014,19]nonadeca-1(11),12,14,16,18-pentaene
CID 11482165
(23R,27S)-25-oxaheptacyclo[10.10.5.02,11.04,9.013,22.015,20.023,27]heptacosa-2,4,6,8,10,13,15,17,19,21-decaene-24,26-dione
CID 50941432
(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
CID 132545903
pentacyclo[8.8.0.02,7.03,6.011,16]octadeca-1(10),2(7),8,11,13,15,17-heptaene
CID 174715167
2-cyclopentylnaphthalene-1-thiol
CID 67281948
1-(2-methylcyclohexyl)naphthalene-2-sulfonic acid
CID 18989053
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CID 139706022

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione?
The IUPAC name of (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione (CID 98159910) is (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione.
What is the SMILES notation for (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione?
The canonical SMILES for (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione is O=C1OC(=O)[C@@H]2c3c(ccc4ccccc34)[C@H]3CCCC[C@@H]3[C@H]12.
What is the InChIKey of (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione?
The InChIKey is GMVBBHPSZDEHRJ-DFEHZGFQSA-N. The full InChI is InChI=1S/C20H18O3/c21-19-17-14-8-4-3-7-13(14)15-10-9-11-5-1-2-6-12(11)16(15)18(17)20(22)23-19/h1-2,5-6,9-10,13-14,17-18H,3-4,7-8H2/t13-,14-,17-,18+/m0/s1.
What are the key properties of (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione?
(2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione has a molecular weight of 306.36 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7S,12S)-4-oxapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),14,16,18,20-pentaene-3,5-dione is sourced from PubChem (CID 98159910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).