(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C20H26O6 — CID 101482082

IUPAC(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO/C=C/c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H26O6/c1-19(2)23-15-14(12-21-11-10-13-8-6-5-7-9-13)22-18-17(16(15)24-19)25-20(3,4)26-18/h5-11,14-18H,12H2,1-4H3/b11-10+/t14-,15+,16+,17-,18-/m1/s1
InChIKeyZVFQJBWAZDNSJO-MXEFLWKOSA-N
MW362.42 g/mol
LogP3.07
Rot. Bonds4

About (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 101482082) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID101482082
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO/C=C/c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H26O6/c1-19(2)23-15-14(12-21-11-10-13-8-6-5-7-9-13)22-18-17(16(15)24-19)25-20(3,4)26-18/h5-11,14-18H,12H2,1-4H3/b11-10+/t14-,15+,16+,17-,18-/m1/s1
InChIKeyZVFQJBWAZDNSJO-MXEFLWKOSA-N
XLogP3.07
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

(1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
CID 56669983
(1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
CID 56680131
(1S,2R,6R,8R)-4,4-dimethyl-11-(2-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
CID 127052680
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylpropoxy)oxane-3,4,5-triol
CID 163059468
(3aR,5S,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(E)-2-(4-fluorophenyl)ethenoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 135062663
(1S,2R,6R,8R,9S)-8-[[(E)-2-(4-fluorophenyl)ethenoxy]methyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135062672
6-Methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
CID 135060989
(3aR,4R,6S,7S,7aR)-4-methoxy-7-(methoxymethoxy)-6-methyl-2-phenyltetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 91801303
(3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14307985
(3'aR,4S,7'R,7'aR)-2,2,2',2'-tetramethyl-7'-phenylmethoxyspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 14411242
Methyl 4-O-benzyl-6-deoxy-2,3-O-isopropylidene-alpha-L-talopyranoside
CID 14728347
(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
CID 102245627

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 101482082) is (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO/C=C/c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is ZVFQJBWAZDNSJO-MXEFLWKOSA-N. The full InChI is InChI=1S/C20H26O6/c1-19(2)23-15-14(12-21-11-10-13-8-6-5-7-9-13)22-18-17(16(15)24-19)25-20(3,4)26-18/h5-11,14-18H,12H2,1-4H3/b11-10+/t14-,15+,16+,17-,18-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 362.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(E)-2-phenylethenoxy]methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 101482082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).