(8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione

C24H26O7 — CID 146682609

IUPAC(8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione
SMILESCC[C@H](C)/C=C(\C)c1cc2cc3c(c(O)c2c(=O)o1)C(=O)[C@](O)(CC(C)=O)C(OC)=C3
InChIInChI=1S/C24H26O7/c1-6-12(2)7-13(3)17-9-15-8-16-10-18(30-5)24(29,11-14(4)25)22(27)19(16)21(26)20(15)23(28)31-17/h7-10,12,26,29H,6,11H2,1-5H3/b13-7+/t12-,24-/m0/s1
InChIKeyBSAREYHEZFOODA-XUHHNZALSA-N
MW426.47 g/mol
LogP3.84
Rot. Bonds6

About (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione

(8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione (PubChem CID 146682609) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione.

Molecular Properties

Compound Name(8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione
PubChem CID146682609
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name(8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione
SMILESCC[C@H](C)/C=C(\C)c1cc2cc3c(c(O)c2c(=O)o1)C(=O)[C@](O)(CC(C)=O)C(OC)=C3
InChIInChI=1S/C24H26O7/c1-6-12(2)7-13(3)17-9-15-8-16-10-18(30-5)24(29,11-14(4)25)22(27)19(16)21(26)20(15)23(28)31-17/h7-10,12,26,29H,6,11H2,1-5H3/b13-7+/t12-,24-/m0/s1
InChIKeyBSAREYHEZFOODA-XUHHNZALSA-N
XLogP3.84
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione with MolForge

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Related Compounds

8,10-dihydroxy-7-methoxy-3-[(E)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)-1H-benzo[g]isochromen-9-one
CID 15735801
4-methoxy-3-methyl-6-[(E,4R)-4-methylhex-2-en-2-yl]pyran-2-one
CID 163072280
2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one
CID 146682271
methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate
CID 23958176
1-ethoxy-10-hydroxy-7-methoxy-3-(4-methylhex-2-en-2-yl)-1H-benzo[g]isochromene-8,9-dione
CID 85069859
5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 75061205
4-methoxy-3-methyl-5-[(E)-4-methylhex-2-en-2-yl]pyran-2-one
CID 102036378
(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
CID 163060152
(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 100623149
5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 156603053
4-methoxy-3-methyl-6-(4-methylpent-2-en-2-yl)pyran-2-one
CID 162940800
11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
CID 163110607

Frequently Asked Questions

What is the IUPAC name of (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione?
The IUPAC name of (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione (CID 146682609) is (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione.
What is the SMILES notation for (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione?
The canonical SMILES for (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione is CC[C@H](C)/C=C(\C)c1cc2cc3c(c(O)c2c(=O)o1)C(=O)[C@](O)(CC(C)=O)C(OC)=C3.
What is the InChIKey of (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione?
The InChIKey is BSAREYHEZFOODA-XUHHNZALSA-N. The full InChI is InChI=1S/C24H26O7/c1-6-12(2)7-13(3)17-9-15-8-16-10-18(30-5)24(29,11-14(4)25)22(27)19(16)21(26)20(15)23(28)31-17/h7-10,12,26,29H,6,11H2,1-5H3/b13-7+/t12-,24-/m0/s1.
What are the key properties of (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione?
(8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione has a molecular weight of 426.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8,10-dihydroxy-7-methoxy-3-[(E,4S)-4-methylhex-2-en-2-yl]-8-(2-oxopropyl)benzo[g]isochromene-1,9-dione is sourced from PubChem (CID 146682609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).