(1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one

C16H16O6 — CID 139193043

IUPAC(1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one
SMILESCOc1ccc2c(c1)O[C@@H]1[C@H]2[C@@H](O)[C@@H]2C(=O)C=C[C@@]1(O)[C@@H]2O
InChIInChI=1S/C16H16O6/c1-21-7-2-3-8-10(6-7)22-15-11(8)13(18)12-9(17)4-5-16(15,20)14(12)19/h2-6,11-15,18-20H,1H3/t11-,12+,13-,14-,15-,16-/m1/s1
InChIKeyLKXLOSAKNGDKSQ-JXEZDRHFSA-N
MW304.30 g/mol
LogP-0.24
Rot. Bonds1

About (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one

(1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one (PubChem CID 139193043) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one.

Molecular Properties

Compound Name(1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one
PubChem CID139193043
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name(1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one
SMILESCOc1ccc2c(c1)O[C@@H]1[C@H]2[C@@H](O)[C@@H]2C(=O)C=C[C@@]1(O)[C@@H]2O
InChIInChI=1S/C16H16O6/c1-21-7-2-3-8-10(6-7)22-15-11(8)13(18)12-9(17)4-5-16(15,20)14(12)19/h2-6,11-15,18-20H,1H3/t11-,12+,13-,14-,15-,16-/m1/s1
InChIKeyLKXLOSAKNGDKSQ-JXEZDRHFSA-N
XLogP-0.24
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one?
The IUPAC name of (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one (CID 139193043) is (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one.
What is the SMILES notation for (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one?
The canonical SMILES for (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one is COc1ccc2c(c1)O[C@@H]1[C@H]2[C@@H](O)[C@@H]2C(=O)C=C[C@@]1(O)[C@@H]2O.
What is the InChIKey of (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one?
The InChIKey is LKXLOSAKNGDKSQ-JXEZDRHFSA-N. The full InChI is InChI=1S/C16H16O6/c1-21-7-2-3-8-10(6-7)22-15-11(8)13(18)12-9(17)4-5-16(15,20)14(12)19/h2-6,11-15,18-20H,1H3/t11-,12+,13-,14-,15-,16-/m1/s1.
What are the key properties of (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one?
(1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one has a molecular weight of 304.30 g/mol, XLogP of -0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,11R,12S,16R)-1,11,16-trihydroxy-6-methoxy-3-oxatetracyclo[10.3.1.02,10.04,9]hexadeca-4(9),5,7,14-tetraen-13-one is sourced from PubChem (CID 139193043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).