(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one

C19H14O6 — CID 11186777

IUPAC(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one
SMILESC=C1CO[C@H]2c3c(cc(O)c4c(=O)c5cccc(OC)c5oc34)O[C@@H]12
InChIInChI=1S/C19H14O6/c1-8-7-23-19-14-12(24-16(8)19)6-10(20)13-15(21)9-4-3-5-11(22-2)17(9)25-18(13)14/h3-6,16,19-20H,1,7H2,2H3/t16-,19-/m0/s1
InChIKeyIMMOVEYTBYSSOD-LPHOPBHVSA-N
MW338.32 g/mol
LogP3.05
Rot. Bonds1

About (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one

(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one (PubChem CID 11186777) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one.

Molecular Properties

Compound Name(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one
PubChem CID11186777
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one
SMILESC=C1CO[C@H]2c3c(cc(O)c4c(=O)c5cccc(OC)c5oc34)O[C@@H]12
InChIInChI=1S/C19H14O6/c1-8-7-23-19-14-12(24-16(8)19)6-10(20)13-15(21)9-4-3-5-11(22-2)17(9)25-18(13)14/h3-6,16,19-20H,1,7H2,2H3/t16-,19-/m0/s1
InChIKeyIMMOVEYTBYSSOD-LPHOPBHVSA-N
XLogP3.05
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one?
The IUPAC name of (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one (CID 11186777) is (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one.
What is the SMILES notation for (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one?
The canonical SMILES for (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one is C=C1CO[C@H]2c3c(cc(O)c4c(=O)c5cccc(OC)c5oc34)O[C@@H]12.
What is the InChIKey of (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one?
The InChIKey is IMMOVEYTBYSSOD-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H14O6/c1-8-7-23-19-14-12(24-16(8)19)6-10(20)13-15(21)9-4-3-5-11(22-2)17(9)25-18(13)14/h3-6,16,19-20H,1,7H2,2H3/t16-,19-/m0/s1.
What are the key properties of (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one?
(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one has a molecular weight of 338.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one is sourced from PubChem (CID 11186777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).