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

C17H22O4 — CID 58798852

IUPAC(3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1=C[C@H](OCc2ccccc2)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H22O4/c1-11-9-13(19-10-12-7-5-4-6-8-12)14(18)16-15(11)20-17(2,3)21-16/h4-9,13-16,18H,10H2,1-3H3/t13-,14+,15+,16-/m0/s1
InChIKeyCKUQTLIMWKZMAI-JJXSEGSLSA-N
MW290.36 g/mol
LogP2.41
Rot. Bonds3

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

(3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 58798852) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID58798852
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1=C[C@H](OCc2ccccc2)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H22O4/c1-11-9-13(19-10-12-7-5-4-6-8-12)14(18)16-15(11)20-17(2,3)21-16/h4-9,13-16,18H,10H2,1-3H3/t13-,14+,15+,16-/m0/s1
InChIKeyCKUQTLIMWKZMAI-JJXSEGSLSA-N
XLogP2.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,5S,7aS)-7-chloro-2,2-dimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11120486
(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
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
(3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 158927291
(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,4R,5S,7aR)-5-[[(3aS,4R,5S,7aR)-4-hydroxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-methylamino]-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 58798873
[(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,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 58798852) is (3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1=C[C@H](OCc2ccccc2)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is CKUQTLIMWKZMAI-JJXSEGSLSA-N. The full InChI is InChI=1S/C17H22O4/c1-11-9-13(19-10-12-7-5-4-6-8-12)14(18)16-15(11)20-17(2,3)21-16/h4-9,13-16,18H,10H2,1-3H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of (3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 290.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-2,2,7-trimethyl-5-phenylmethoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 58798852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).