(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one

C17H24O5 — CID 162912010

IUPAC(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
SMILESCOc1cc(O)cc2c1C(=O)O[C@H](C)C[C@H](O)CCCCC2
InChIInChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13-/m1/s1
InChIKeySMFDUNDNVFMERG-DGCLKSJQSA-N
MW308.37 g/mol
LogP2.81
Rot. Bonds1

About (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one

(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one (PubChem CID 162912010) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one.

Molecular Properties

Compound Name(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
PubChem CID162912010
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
SMILESCOc1cc(O)cc2c1C(=O)O[C@H](C)C[C@H](O)CCCCC2
InChIInChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13-/m1/s1
InChIKeySMFDUNDNVFMERG-DGCLKSJQSA-N
XLogP2.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 7092811
(4S)-7,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 177405395
(4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 14562696
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7-carbaldehyde
CID 56842251
8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
CID 90864112
10-hydroxy-12-methyl-oxacyclododecane-2,5-dione
CID 74371640
cis-(10S,12R)-10-hydroxy-12-methyl-oxacyclododecane-2,5-dione
CID 24951303
16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3703541
(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
CID 44566247
(4R,7Z)-14,16-dimethoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-2-one
CID 71600221
(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
CID 71496976

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one?
The IUPAC name of (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one (CID 162912010) is (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one.
What is the SMILES notation for (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one?
The canonical SMILES for (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one is COc1cc(O)cc2c1C(=O)O[C@H](C)C[C@H](O)CCCCC2.
What is the InChIKey of (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one?
The InChIKey is SMFDUNDNVFMERG-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one?
(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one has a molecular weight of 308.37 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one is sourced from PubChem (CID 162912010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).