(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]

C28H38O6 — CID 11070711

IUPAC(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1OCC=C
InChIInChI=1S/C28H38O6/c1-4-17-29-22-23(30-18-5-2)25(32-20-21-13-9-7-10-14-21)27-26(24(22)31-19-6-3)33-28(34-27)15-11-8-12-16-28/h4-7,9-10,13-14,22-27H,1-3,8,11-12,15-20H2/t22-,23-,24+,25+,26+,27-/m0/s1
InChIKeyFOMUXNLJMVJJRS-TVNXAQAJSA-N
MW470.61 g/mol
LogP4.74
Rot. Bonds12

About (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]

(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] (PubChem CID 11070711) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
PubChem CID11070711
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1OCC=C
InChIInChI=1S/C28H38O6/c1-4-17-29-22-23(30-18-5-2)25(32-20-21-13-9-7-10-14-21)27-26(24(22)31-19-6-3)33-28(34-27)15-11-8-12-16-28/h4-7,9-10,13-14,22-27H,1-3,8,11-12,15-20H2/t22-,23-,24+,25+,26+,27-/m0/s1
InChIKeyFOMUXNLJMVJJRS-TVNXAQAJSA-N
XLogP4.74
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] with MolForge

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Related Compounds

CID 3257099
CID 3257099
(3aR,4S,5S,6R,7S,7aS)-6-phenylmethoxy-4,7-bis(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
CID 14077537
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 10553454
CID 57408736
CID 57408736
(3aR,4S,5S,6S,7S,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 11877256
(3aR,4S,5S,6R,7R,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 124725161
(1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 11422224
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
CID 11406363
CID 11406363

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]?
The IUPAC name of (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] (CID 11070711) is (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane].
What is the SMILES notation for (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] is C=CCO[C@H]1[C@H](OCC=C)[C@@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1OCC=C.
What is the InChIKey of (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]?
The InChIKey is FOMUXNLJMVJJRS-TVNXAQAJSA-N. The full InChI is InChI=1S/C28H38O6/c1-4-17-29-22-23(30-18-5-2)25(32-20-21-13-9-7-10-14-21)27-26(24(22)31-19-6-3)33-28(34-27)15-11-8-12-16-28/h4-7,9-10,13-14,22-27H,1-3,8,11-12,15-20H2/t22-,23-,24+,25+,26+,27-/m0/s1.
What are the key properties of (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]?
(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] has a molecular weight of 470.61 g/mol, XLogP of 4.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane] is sourced from PubChem (CID 11070711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).