(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C30H34O5 — CID 71094798

IUPAC(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCC1(C)OC2[C@H](O1)C(OCc1ccccc1)C[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C30H34O5/c1-30(2)34-28-26(32-20-23-14-8-4-9-15-23)18-25(31-19-22-12-6-3-7-13-22)27(29(28)35-30)33-21-24-16-10-5-11-17-24/h3-17,25-29H,18-21H2,1-2H3/t25-,26?,27-,28+,29?/m0/s1
InChIKeyFPJYBTCRVHKBAD-IFQGCGCYSA-N
MW474.60 g/mol
LogP5.67
Rot. Bonds9

About (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 71094798) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID71094798
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCC1(C)OC2[C@H](O1)C(OCc1ccccc1)C[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C30H34O5/c1-30(2)34-28-26(32-20-23-14-8-4-9-15-23)18-25(31-19-22-12-6-3-7-13-22)27(29(28)35-30)33-21-24-16-10-5-11-17-24/h3-17,25-29H,18-21H2,1-2H3/t25-,26?,27-,28+,29?/m0/s1
InChIKeyFPJYBTCRVHKBAD-IFQGCGCYSA-N
XLogP5.67
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(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
(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
CID 10995616
(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
CID 101198831
(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane
CID 102411399
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
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(3aR,4S,7R,7aS)-4-(iodomethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 122233267
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
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(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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 71094798) is (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is CC1(C)OC2[C@H](O1)C(OCc1ccccc1)C[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is FPJYBTCRVHKBAD-IFQGCGCYSA-N. The full InChI is InChI=1S/C30H34O5/c1-30(2)34-28-26(32-20-23-14-8-4-9-15-23)18-25(31-19-22-12-6-3-7-13-22)27(29(28)35-30)33-21-24-16-10-5-11-17-24/h3-17,25-29H,18-21H2,1-2H3/t25-,26?,27-,28+,29?/m0/s1.
What are the key properties of (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 474.60 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 71094798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).