(1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane

C29H38O4 — CID 11453733

IUPAC(1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane
SMILESC/C=C/[C@]1(C)[C@@H]2C[C@@](OCOC)(C[C@@H]2OCc2ccccc2)[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C29H38O4/c1-5-16-27(2)25-17-29(33-22-30-4,18-26(25)32-20-24-14-10-7-11-15-24)28(27,3)21-31-19-23-12-8-6-9-13-23/h5-16,25-26H,17-22H2,1-4H3/b16-5+/t25-,26+,27-,28+,29-/m1/s1
InChIKeyZJNNHCBUEZTIHF-QUAIHJGESA-N
MW450.62 g/mol
LogP6.16
Rot. Bonds11

About (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane

(1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane (PubChem CID 11453733) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane
PubChem CID11453733
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name(1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane
SMILESC/C=C/[C@]1(C)[C@@H]2C[C@@](OCOC)(C[C@@H]2OCc2ccccc2)[C@@]1(C)COCc1ccccc1
InChIInChI=1S/C29H38O4/c1-5-16-27(2)25-17-29(33-22-30-4,18-26(25)32-20-24-14-10-7-11-15-24)28(27,3)21-31-19-23-12-8-6-9-13-23/h5-16,25-26H,17-22H2,1-4H3/b16-5+/t25-,26+,27-,28+,29-/m1/s1
InChIKeyZJNNHCBUEZTIHF-QUAIHJGESA-N
XLogP6.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3R,4R,6S)-4-(methoxymethoxy)-2,3-dimethyl-6-phenylmethoxy-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol
CID 11178184
(1R,6R)-1,3,3-trimethyl-5-phenylmethoxybicyclo[4.1.0]heptane
CID 10966767
[(1R)-2,2-dibromo-1-methylcyclopropyl]methoxymethylbenzene
CID 164670270
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715
(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
[(1R,4S)-1-methyl-4-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene
CID 101105537
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol
CID 11077909
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane (CID 11453733) is (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane is C/C=C/[C@]1(C)[C@@H]2C[C@@](OCOC)(C[C@@H]2OCc2ccccc2)[C@@]1(C)COCc1ccccc1.
What is the InChIKey of (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane?
The InChIKey is ZJNNHCBUEZTIHF-QUAIHJGESA-N. The full InChI is InChI=1S/C29H38O4/c1-5-16-27(2)25-17-29(33-22-30-4,18-26(25)32-20-24-14-10-7-11-15-24)28(27,3)21-31-19-23-12-8-6-9-13-23/h5-16,25-26H,17-22H2,1-4H3/b16-5+/t25-,26+,27-,28+,29-/m1/s1.
What are the key properties of (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane?
(1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane has a molecular weight of 450.62 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 11453733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).