(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

C18H28O5 — CID 139586442

IUPAC(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCO[C@H]1C[C@H](O)C2=C(C[C@H]3[C@H](C(C)(C)OC)CC[C@@]3(C)O2)C1=O
InChIInChI=1S/C18H28O5/c1-17(2,22-5)11-6-7-18(3)12(11)8-10-15(20)14(21-4)9-13(19)16(10)23-18/h11-14,19H,6-9H2,1-5H3/t11-,12+,13+,14+,18-/m1/s1
InChIKeyWMBLMIONLZYJFU-REZKGXPESA-N
MW324.42 g/mol
LogP2.22
Rot. Bonds3

About (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one

(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (PubChem CID 139586442) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
PubChem CID139586442
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
SMILESCO[C@H]1C[C@H](O)C2=C(C[C@H]3[C@H](C(C)(C)OC)CC[C@@]3(C)O2)C1=O
InChIInChI=1S/C18H28O5/c1-17(2,22-5)11-6-7-18(3)12(11)8-10-15(20)14(21-4)9-13(19)16(10)23-18/h11-14,19H,6-9H2,1-5H3/t11-,12+,13+,14+,18-/m1/s1
InChIKeyWMBLMIONLZYJFU-REZKGXPESA-N
XLogP2.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 155813944
(1R,3aR,5R,9aS)-5-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
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CID 24808751
(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione
CID 171714006
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CID 162931905
(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one
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(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The IUPAC name of (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one (CID 139586442) is (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is CO[C@H]1C[C@H](O)C2=C(C[C@H]3[C@H](C(C)(C)OC)CC[C@@]3(C)O2)C1=O.
What is the InChIKey of (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
The InChIKey is WMBLMIONLZYJFU-REZKGXPESA-N. The full InChI is InChI=1S/C18H28O5/c1-17(2,22-5)11-6-7-18(3)12(11)8-10-15(20)14(21-4)9-13(19)16(10)23-18/h11-14,19H,6-9H2,1-5H3/t11-,12+,13+,14+,18-/m1/s1.
What are the key properties of (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one?
(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one has a molecular weight of 324.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-1-(2-methoxypropan-2-yl)-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 139586442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).