(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane

C27H32O5 — CID 11328036

IUPAC(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
SMILESC=CC[C@@H]1C[C@H](OCc2ccccc2)[C@]2(C)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O1
InChIInChI=1S/C27H32O5/c1-3-10-21-15-24(28-17-19-11-6-4-7-12-19)27(2)25(30-21)16-22-23(32-27)18-29-26(31-22)20-13-8-5-9-14-20/h3-9,11-14,21-26H,1,10,15-18H2,2H3/t21-,22+,23-,24+,25-,26-,27+/m1/s1
InChIKeyQVUAAWQJPKIBNW-HQDBLNOUSA-N
MW436.55 g/mol
LogP4.97
Rot. Bonds6

About (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane

(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane (PubChem CID 11328036) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
PubChem CID11328036
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
SMILESC=CC[C@@H]1C[C@H](OCc2ccccc2)[C@]2(C)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O1
InChIInChI=1S/C27H32O5/c1-3-10-21-15-24(28-17-19-11-6-4-7-12-19)27(2)25(30-21)16-22-23(32-27)18-29-26(31-22)20-13-8-5-9-14-20/h3-9,11-14,21-26H,1,10,15-18H2,2H3/t21-,22+,23-,24+,25-,26-,27+/m1/s1
InChIKeyQVUAAWQJPKIBNW-HQDBLNOUSA-N
XLogP4.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane (CID 11328036) is (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane is C=CC[C@@H]1C[C@H](OCc2ccccc2)[C@]2(C)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O1.
What is the InChIKey of (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is QVUAAWQJPKIBNW-HQDBLNOUSA-N. The full InChI is InChI=1S/C27H32O5/c1-3-10-21-15-24(28-17-19-11-6-4-7-12-19)27(2)25(30-21)16-22-23(32-27)18-29-26(31-22)20-13-8-5-9-14-20/h3-9,11-14,21-26H,1,10,15-18H2,2H3/t21-,22+,23-,24+,25-,26-,27+/m1/s1.
What are the key properties of (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?
(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 436.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 11328036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).