(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol

C20H28O7 — CID 11646597

IUPAC(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
SMILESCOc1ccc(COC2[C@H]3OC(C)(C)O[C@@H]3C(O)[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C20H28O7/c1-19(2)24-14-13(21)15-18(27-20(3,4)25-15)16(17(14)26-19)23-10-11-6-8-12(22-5)9-7-11/h6-9,13-18,21H,10H2,1-5H3/t13?,14-,15+,16?,17-,18-/m0/s1
InChIKeyDUMKSQYVRLYGOP-DPTOJEBYSA-N
MW380.44 g/mol
LogP2.00
Rot. Bonds4

About (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol

(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol (PubChem CID 11646597) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol.

Molecular Properties

Compound Name(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
PubChem CID11646597
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
SMILESCOc1ccc(COC2[C@H]3OC(C)(C)O[C@@H]3C(O)[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C20H28O7/c1-19(2)24-14-13(21)15-18(27-20(3,4)25-15)16(17(14)26-19)23-10-11-6-8-12(22-5)9-7-11/h6-9,13-18,21H,10H2,1-5H3/t13?,14-,15+,16?,17-,18-/m0/s1
InChIKeyDUMKSQYVRLYGOP-DPTOJEBYSA-N
XLogP2.00
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol with MolForge

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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
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
8,9-bis[(4-methoxyphenyl)methoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 11842161
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
(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
(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
[(3aR,4R,5S,6S,7S,7aR)-7-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6-prop-2-enoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl] hexadecanoate
CID 101185036
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
(3aS,8S,8aR)-5-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-7,8-diol
CID 132969570

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol?
The IUPAC name of (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol (CID 11646597) is (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol.
What is the SMILES notation for (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol?
The canonical SMILES for (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol is COc1ccc(COC2[C@H]3OC(C)(C)O[C@@H]3C(O)[C@@H]3OC(C)(C)O[C@H]23)cc1.
What is the InChIKey of (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol?
The InChIKey is DUMKSQYVRLYGOP-DPTOJEBYSA-N. The full InChI is InChI=1S/C20H28O7/c1-19(2)24-14-13(21)15-18(27-20(3,4)25-15)16(17(14)26-19)23-10-11-6-8-12(22-5)9-7-11/h6-9,13-18,21H,10H2,1-5H3/t13?,14-,15+,16?,17-,18-/m0/s1.
What are the key properties of (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol?
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol has a molecular weight of 380.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol is sourced from PubChem (CID 11646597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).