(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione

C15H12O5 — CID 95931194

IUPAC(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
SMILESC[C@@]12O[C@@H]1CC1=C(C(=O)c3c(O)cccc3C1=O)[C@H]2O
InChIInChI=1S/C15H12O5/c1-15-9(20-15)5-7-11(14(15)19)13(18)10-6(12(7)17)3-2-4-8(10)16/h2-4,9,14,16,19H,5H2,1H3/t9-,14-,15-/m1/s1
InChIKeyPWZWXWNRTSNRTP-DFKRKDTASA-N
MW272.26 g/mol
LogP0.99
Rot. Bonds

About (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione

(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione (PubChem CID 95931194) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione.

Molecular Properties

Compound Name(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
PubChem CID95931194
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
SMILESC[C@@]12O[C@@H]1CC1=C(C(=O)c3c(O)cccc3C1=O)[C@H]2O
InChIInChI=1S/C15H12O5/c1-15-9(20-15)5-7-11(14(15)19)13(18)10-6(12(7)17)3-2-4-8(10)16/h2-4,9,14,16,19H,5H2,1H3/t9-,14-,15-/m1/s1
InChIKeyPWZWXWNRTSNRTP-DFKRKDTASA-N
XLogP0.99
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione with MolForge

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Related Compounds

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2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
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CID 11267725
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 72776607
methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 100978986
(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 71461512
(3'S,6'R,11R,15S,17R)-3',4-dihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,4',9,13-tetrone
CID 163016814
(2R)-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
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(3'S,4'S,6'S,11R,15R,17R)-3',4,4'-trihydroxy-6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-2,9,13-trione
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1-hydroxy-5-methylanthracene-9,10-dione
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CID 85114756

Frequently Asked Questions

What is the IUPAC name of (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione?
The IUPAC name of (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione (CID 95931194) is (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione.
What is the SMILES notation for (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione?
The canonical SMILES for (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione is C[C@@]12O[C@@H]1CC1=C(C(=O)c3c(O)cccc3C1=O)[C@H]2O.
What is the InChIKey of (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione?
The InChIKey is PWZWXWNRTSNRTP-DFKRKDTASA-N. The full InChI is InChI=1S/C15H12O5/c1-15-9(20-15)5-7-11(14(15)19)13(18)10-6(12(7)17)3-2-4-8(10)16/h2-4,9,14,16,19H,5H2,1H3/t9-,14-,15-/m1/s1.
What are the key properties of (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione?
(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione has a molecular weight of 272.26 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione is sourced from PubChem (CID 95931194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).