(2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane

C40H48O4 — CID 155031586

IUPAC(2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane
SMILESCC1C=CC=CC1[C@H]1CCc2cc(OC(C)(C)C)ccc2[C@H]1c1ccc(OC[C@H]2CC[C@@H](COCc3ccccc3)O2)cc1
InChIInChI=1S/C40H48O4/c1-28-10-8-9-13-36(28)38-22-16-31-24-33(44-40(2,3)4)21-23-37(31)39(38)30-14-17-32(18-15-30)42-27-35-20-19-34(43-35)26-41-25-29-11-6-5-7-12-29/h5-15,17-18,21,23-24,28,34-36,38-39H,16,19-20,22,25-27H2,1-4H3/t28?,34-,35+,36?,38+,39+/m0/s1
InChIKeyRHEVBVBRSPQQTJ-ZSAYONERSA-N
MW592.82 g/mol
LogP9.08
Rot. Bonds10

About (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane

(2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane (PubChem CID 155031586) has the molecular formula C40H48O4 and a molecular weight of 592.82 g/mol. Its IUPAC name is (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane.

Molecular Properties

Compound Name(2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane
PubChem CID155031586
Molecular FormulaC40H48O4
Molecular Weight592.82 g/mol
Exact Mass592.36
IUPAC Name(2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane
SMILESCC1C=CC=CC1[C@H]1CCc2cc(OC(C)(C)C)ccc2[C@H]1c1ccc(OC[C@H]2CC[C@@H](COCc3ccccc3)O2)cc1
InChIInChI=1S/C40H48O4/c1-28-10-8-9-13-36(28)38-22-16-31-24-33(44-40(2,3)4)21-23-37(31)39(38)30-14-17-32(18-15-30)42-27-35-20-19-34(43-35)26-41-25-29-11-6-5-7-12-29/h5-15,17-18,21,23-24,28,34-36,38-39H,16,19-20,22,25-27H2,1-4H3/t28?,34-,35+,36?,38+,39+/m0/s1
InChIKeyRHEVBVBRSPQQTJ-ZSAYONERSA-N
XLogP9.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane?
The IUPAC name of (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane (CID 155031586) is (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane.
What is the SMILES notation for (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane?
The canonical SMILES for (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane is CC1C=CC=CC1[C@H]1CCc2cc(OC(C)(C)C)ccc2[C@H]1c1ccc(OC[C@H]2CC[C@@H](COCc3ccccc3)O2)cc1.
What is the InChIKey of (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane?
The InChIKey is RHEVBVBRSPQQTJ-ZSAYONERSA-N. The full InChI is InChI=1S/C40H48O4/c1-28-10-8-9-13-36(28)38-22-16-31-24-33(44-40(2,3)4)21-23-37(31)39(38)30-14-17-32(18-15-30)42-27-35-20-19-34(43-35)26-41-25-29-11-6-5-7-12-29/h5-15,17-18,21,23-24,28,34-36,38-39H,16,19-20,22,25-27H2,1-4H3/t28?,34-,35+,36?,38+,39+/m0/s1.
What are the key properties of (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane?
(2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane has a molecular weight of 592.82 g/mol, XLogP of 9.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[[4-[(1R,2R)-2-(6-methylcyclohexa-2,4-dien-1-yl)-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]-5-(phenylmethoxymethyl)oxolane is sourced from PubChem (CID 155031586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).