(3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one

C16H26O5 — CID 11403784

IUPAC(3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one
SMILESCO[C@@H](C)[C@]1(O)C[C@@H]2C(=O)CCC[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H26O5/c1-9(19-4)16(18)8-11-10(6-5-7-12(11)17)13-14(16)21-15(2,3)20-13/h9-11,13-14,18H,5-8H2,1-4H3/t9-,10+,11-,13+,14+,16+/m0/s1
InChIKeyQUWZFBSASNLISV-RHRFOWRNSA-N
MW298.38 g/mol
LogP1.66
Rot. Bonds2

About (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one

(3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one (PubChem CID 11403784) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one
PubChem CID11403784
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one
SMILESCO[C@@H](C)[C@]1(O)C[C@@H]2C(=O)CCC[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C16H26O5/c1-9(19-4)16(18)8-11-10(6-5-7-12(11)17)13-14(16)21-15(2,3)20-13/h9-11,13-14,18H,5-8H2,1-4H3/t9-,10+,11-,13+,14+,16+/m0/s1
InChIKeyQUWZFBSASNLISV-RHRFOWRNSA-N
XLogP1.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one with MolForge

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Related Compounds

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CID 21593295
(3S,3aS,5aS,6S,9S,9aR,9bS)-6,9,9a-trihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 101673683
Sterebin O
CID 102128883
Arteannuin M
CID 21593315
[(1R,2S,3R,5R,6R,7R,8R,9R,13S)-3-acetyloxy-5-hydroxy-3,9,13-trimethyl-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 44243658
Oblongolide R
CID 44471973
(3R,6R,6aS,9S,10R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 101122310
Rigidoporone B
CID 146682518
1-[(2R,3R,3aR,6S,7R,7aS)-2,6,7-trihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzouran-2-yl]-3-methylbutan-1-one
CID 146684382
(1S,3S,4R,7S,8S,9S,10R)-7,9-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-6-one
CID 162945818
(3R,3aS,6R,6aS,9R,10S,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
CID 162969742
(1R,3S,6R,7S,9S,10R,13S)-7-hydroxy-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
CID 162986238

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one?
The IUPAC name of (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one (CID 11403784) is (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one.
What is the SMILES notation for (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one?
The canonical SMILES for (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one is CO[C@@H](C)[C@]1(O)C[C@@H]2C(=O)CCC[C@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one?
The InChIKey is QUWZFBSASNLISV-RHRFOWRNSA-N. The full InChI is InChI=1S/C16H26O5/c1-9(19-4)16(18)8-11-10(6-5-7-12(11)17)13-14(16)21-15(2,3)20-13/h9-11,13-14,18H,5-8H2,1-4H3/t9-,10+,11-,13+,14+,16+/m0/s1.
What are the key properties of (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one?
(3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one has a molecular weight of 298.38 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5aS,9aR,9bR)-4-hydroxy-4-[(1S)-1-methoxyethyl]-2,2-dimethyl-3a,5,5a,7,8,9,9a,9b-octahydronaphtho[1,2-d][1,3]dioxol-6-one is sourced from PubChem (CID 11403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).