1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one

C28H30O10 — CID 162892951

IUPAC1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one
SMILESCOc1cc2c(oc(=O)c3cc(C(C)O)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12
InChIInChI=1S/C28H30O10/c1-11(29)13-8-16-20(18(9-13)35-4)15-10-19(36-5)22-17(30)7-6-14(21(22)23(15)38-27(16)33)24-26(32)28(3,34)25(31)12(2)37-24/h6-12,24-26,29-32,34H,1-5H3
InChIKeyCORBBPSJRNXPAX-UHFFFAOYSA-N
MW526.54 g/mol
LogP2.81
Rot. Bonds4

About 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one

1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one (PubChem CID 162892951) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one.

Molecular Properties

Compound Name1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one
PubChem CID162892951
Molecular FormulaC28H30O10
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one
SMILESCOc1cc2c(oc(=O)c3cc(C(C)O)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12
InChIInChI=1S/C28H30O10/c1-11(29)13-8-16-20(18(9-13)35-4)15-10-19(36-5)22-17(30)7-6-14(21(22)23(15)38-27(16)33)24-26(32)28(3,34)25(31)12(2)37-24/h6-12,24-26,29-32,34H,1-5H3
InChIKeyCORBBPSJRNXPAX-UHFFFAOYSA-N
XLogP2.81
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]naphtho[1,2-c]isochromen-6-one
CID 42052116
1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]naphtho[1,2-c]isochromen-6-one
CID 170996845
8-ethenyl-1-hydroxy-10,12-dimethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)naphtho[1,2-c]isochromen-6-one
CID 19354549
4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-8-ethenyl-1-hydroxy-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one
CID 124578554
4-[(2S,3S,4S,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]-8-ethyl-1-hydroxy-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one
CID 163003657
[4-(dimethylamino)-5-hydroxy-6-[1-hydroxy-10,12-dimethoxy-8-(oxiran-2-yl)-6-oxonaphtho[1,2-c]isochromen-4-yl]-2-methyloxan-3-yl] acetate
CID 163053711
[4-(dimethylamino)-6-(8-ethenyl-1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromen-4-yl)-5-hydroxy-2-methyloxan-3-yl] acetate
CID 13121987
1-hydroxy-10,12-dimethoxy-6-oxonaphtho[1,2-c]isochromene-8-carbaldehyde
CID 71485237
8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
CID 10028689
6,7,14-trihydroxy-13-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 102005621
1-[3-(dimethylamino)propanoyl]-8-ethenyl-10-methoxy-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one
CID 139664401
3-hydroxy-4,10-dimethoxy-1-methylbenzo[c]chromen-6-one
CID 171935993

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one?
The IUPAC name of 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one (CID 162892951) is 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one.
What is the SMILES notation for 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one?
The canonical SMILES for 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one is COc1cc2c(oc(=O)c3cc(C(C)O)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12.
What is the InChIKey of 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one?
The InChIKey is CORBBPSJRNXPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O10/c1-11(29)13-8-16-20(18(9-13)35-4)15-10-19(36-5)22-17(30)7-6-14(21(22)23(15)38-27(16)33)24-26(32)28(3,34)25(31)12(2)37-24/h6-12,24-26,29-32,34H,1-5H3.
What are the key properties of 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one?
1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one has a molecular weight of 526.54 g/mol, XLogP of 2.81, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxy-4-(3,4,5-trihydroxy-4,6-dimethyloxan-2-yl)naphtho[1,2-c]isochromen-6-one is sourced from PubChem (CID 162892951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).