(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C16H19ClO4 — CID 11120486

IUPAC(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)C=C(Cl)[C@H]2O1
InChIInChI=1S/C16H19ClO4/c1-16(2)20-14-11(17)8-12(13(18)15(14)21-16)19-9-10-6-4-3-5-7-10/h3-8,12-15,18H,9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeyCXERRHGZEMWDRC-YJNKXOJESA-N
MW310.78 g/mol
LogP2.59
Rot. Bonds3

About (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 11120486) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID11120486
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)C=C(Cl)[C@H]2O1
InChIInChI=1S/C16H19ClO4/c1-16(2)20-14-11(17)8-12(13(18)15(14)21-16)19-9-10-6-4-3-5-7-10/h3-8,12-15,18H,9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKeyCXERRHGZEMWDRC-YJNKXOJESA-N
XLogP2.59
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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Related Compounds

(3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 58798852
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(3aS,4S,5S,7aS)-7-chloro-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11106960
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 11120486) is (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)C=C(Cl)[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is CXERRHGZEMWDRC-YJNKXOJESA-N. The full InChI is InChI=1S/C16H19ClO4/c1-16(2)20-14-11(17)8-12(13(18)15(14)21-16)19-9-10-6-4-3-5-7-10/h3-8,12-15,18H,9H2,1-2H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 310.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 11120486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).