(3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol

C23H34O4 — CID 11632192

IUPAC(3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol
SMILESC[C@@H]1[C@H](O)[C@H]2OC(C)(C)O[C@]23CCCC[C@H]3[C@]1(C)COCc1ccccc1
InChIInChI=1S/C23H34O4/c1-16-19(24)20-23(27-21(2,3)26-20)13-9-8-12-18(23)22(16,4)15-25-14-17-10-6-5-7-11-17/h5-7,10-11,16,18-20,24H,8-9,12-15H2,1-4H3/t16-,18+,19+,20-,22-,23+/m1/s1
InChIKeyDYIPPVJKLOAPLG-RPGNBKINSA-N
MW374.52 g/mol
LogP4.30
Rot. Bonds4

About (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol

(3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol (PubChem CID 11632192) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol
PubChem CID11632192
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol
SMILESC[C@@H]1[C@H](O)[C@H]2OC(C)(C)O[C@]23CCCC[C@H]3[C@]1(C)COCc1ccccc1
InChIInChI=1S/C23H34O4/c1-16-19(24)20-23(27-21(2,3)26-20)13-9-8-12-18(23)22(16,4)15-25-14-17-10-6-5-7-11-17/h5-7,10-11,16,18-20,24H,8-9,12-15H2,1-4H3/t16-,18+,19+,20-,22-,23+/m1/s1
InChIKeyDYIPPVJKLOAPLG-RPGNBKINSA-N
XLogP4.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol with MolForge

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Related Compounds

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CID 10860699
(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
CID 57053674
O-[(4S,6R)-2,2,4,6-tetramethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate
CID 11406076
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
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(2R,3R)-2-cyclohexyl-3-ethyl-2-methyl-3-(phenylmethoxymethyl)oxirane
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(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
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(1R,4aR,8R,8aR)-4a,8-dimethyl-8-(phenylmethoxymethyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
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[1-(phenylmethoxymethyl)cyclopentyl]methanol
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(1S,5S,6S,7S,8R)-3,3-dimethyl-6-phenylmethoxy-2,4,11-trioxatricyclo[5.3.1.01,5]undecan-8-amine
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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol (CID 11632192) is (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol is C[C@@H]1[C@H](O)[C@H]2OC(C)(C)O[C@]23CCCC[C@H]3[C@]1(C)COCc1ccccc1.
What is the InChIKey of (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol?
The InChIKey is DYIPPVJKLOAPLG-RPGNBKINSA-N. The full InChI is InChI=1S/C23H34O4/c1-16-19(24)20-23(27-21(2,3)26-20)13-9-8-12-18(23)22(16,4)15-25-14-17-10-6-5-7-11-17/h5-7,10-11,16,18-20,24H,8-9,12-15H2,1-4H3/t16-,18+,19+,20-,22-,23+/m1/s1.
What are the key properties of (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol?
(3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol has a molecular weight of 374.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol is sourced from PubChem (CID 11632192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).