(12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione

C18H16O6 — CID 136825051

IUPAC(12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione
SMILESCc1cc(=O)c2c(O)oc(O)c3c(=O)c4c(c1c23)O[C@@H](C)C4(C)C
InChIInChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,21-22H,1-4H3/t7-/m0/s1
InChIKeyQIVOASCJOOXKSK-ZETCQYMHSA-N
MW328.32 g/mol
LogP2.52
Rot. Bonds

About (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione

(12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione (PubChem CID 136825051) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione.

Molecular Properties

Compound Name(12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione
PubChem CID136825051
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione
SMILESCc1cc(=O)c2c(O)oc(O)c3c(=O)c4c(c1c23)O[C@@H](C)C4(C)C
InChIInChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,21-22H,1-4H3/t7-/m0/s1
InChIKeyQIVOASCJOOXKSK-ZETCQYMHSA-N
XLogP2.52
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione?
The IUPAC name of (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione (CID 136825051) is (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione.
What is the SMILES notation for (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione?
The canonical SMILES for (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione is Cc1cc(=O)c2c(O)oc(O)c3c(=O)c4c(c1c23)O[C@@H](C)C4(C)C.
What is the InChIKey of (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione?
The InChIKey is QIVOASCJOOXKSK-ZETCQYMHSA-N. The full InChI is InChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,21-22H,1-4H3/t7-/m0/s1.
What are the key properties of (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione?
(12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione has a molecular weight of 328.32 g/mol, XLogP of 2.52, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione is sourced from PubChem (CID 136825051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).