(3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one

C34H40O10 — CID 139041129

IUPAC(3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one
SMILESCOc1cc(O)c2c(c1O)C/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O.COc1cc(O)c2c(c1O)C/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/2C17H20O5/c2*1-9-5-4-6-17(2)16(22-17)15(20)13-10(7-9)14(19)12(21-3)8-11(13)18/h2*5,8,16,18-19H,4,6-7H2,1-3H3/b2*9-5-/t2*16-,17-/m11/s1
InChIKeyBUWFKXQEBIJRGN-QOSJDTPYSA-N
MW608.68 g/mol
LogP5.46
Rot. Bonds2

About (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one

(3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one (PubChem CID 139041129) has the molecular formula C34H40O10 and a molecular weight of 608.68 g/mol. Its IUPAC name is (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one.

Molecular Properties

Compound Name(3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one
PubChem CID139041129
Molecular FormulaC34H40O10
Molecular Weight608.68 g/mol
Exact Mass608.26
IUPAC Name(3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one
SMILESCOc1cc(O)c2c(c1O)C/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O.COc1cc(O)c2c(c1O)C/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/2C17H20O5/c2*1-9-5-4-6-17(2)16(22-17)15(20)13-10(7-9)14(19)12(21-3)8-11(13)18/h2*5,8,16,18-19H,4,6-7H2,1-3H3/b2*9-5-/t2*16-,17-/m11/s1
InChIKeyBUWFKXQEBIJRGN-QOSJDTPYSA-N
XLogP5.46
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one?
The IUPAC name of (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one (CID 139041129) is (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one.
What is the SMILES notation for (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one?
The canonical SMILES for (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one is COc1cc(O)c2c(c1O)C/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O.COc1cc(O)c2c(c1O)C/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O.
What is the InChIKey of (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one?
The InChIKey is BUWFKXQEBIJRGN-QOSJDTPYSA-N. The full InChI is InChI=1S/2C17H20O5/c2*1-9-5-4-6-17(2)16(22-17)15(20)13-10(7-9)14(19)12(21-3)8-11(13)18/h2*5,8,16,18-19H,4,6-7H2,1-3H3/b2*9-5-/t2*16-,17-/m11/s1.
What are the key properties of (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one?
(3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one has a molecular weight of 608.68 g/mol, XLogP of 5.46, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one is sourced from PubChem (CID 139041129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).