(4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

C16H24O5 — CID 15839566

IUPAC(4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCO[C@H]1C2=C(COC2=O)[C@@]2(C)CCC[C@](C)(CO)[C@@H]2[C@@H]1O
InChIInChI=1S/C16H24O5/c1-15(8-17)5-4-6-16(2)9-7-21-14(19)10(9)12(20-3)11(18)13(15)16/h11-13,17-18H,4-8H2,1-3H3/t11-,12+,13+,15-,16-/m1/s1
InChIKeyLSDFNCICYFSHSD-YCLREWFLSA-N
MW296.36 g/mol
LogP1.03
Rot. Bonds2

About (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

(4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 15839566) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID15839566
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCO[C@H]1C2=C(COC2=O)[C@@]2(C)CCC[C@](C)(CO)[C@@H]2[C@@H]1O
InChIInChI=1S/C16H24O5/c1-15(8-17)5-4-6-16(2)9-7-21-14(19)10(9)12(20-3)11(18)13(15)16/h11-13,17-18H,4-8H2,1-3H3/t11-,12+,13+,15-,16-/m1/s1
InChIKeyLSDFNCICYFSHSD-YCLREWFLSA-N
XLogP1.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 15839566) is (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is CO[C@H]1C2=C(COC2=O)[C@@]2(C)CCC[C@](C)(CO)[C@@H]2[C@@H]1O.
What is the InChIKey of (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is LSDFNCICYFSHSD-YCLREWFLSA-N. The full InChI is InChI=1S/C16H24O5/c1-15(8-17)5-4-6-16(2)9-7-21-14(19)10(9)12(20-3)11(18)13(15)16/h11-13,17-18H,4-8H2,1-3H3/t11-,12+,13+,15-,16-/m1/s1.
What are the key properties of (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one?
(4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 296.36 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,5aR,6S,9aS)-5-hydroxy-6-(hydroxymethyl)-4-methoxy-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 15839566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).