(2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol

C27H36O4 — CID 134922663

IUPAC(2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol
SMILESC/C=C/C[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C[C@H](C)C[C@@H]1O
InChIInChI=1S/C27H36O4/c1-3-4-15-25-24(28)16-21(2)17-26(30-19-23-13-9-6-10-14-23)27(31-25)20-29-18-22-11-7-5-8-12-22/h3-14,21,24-28H,15-20H2,1-2H3/b4-3+/t21-,24+,25-,26-,27+/m1/s1
InChIKeyCKKYBLOHONQUFB-VVYJPSTPSA-N
MW424.58 g/mol
LogP5.30
Rot. Bonds9

About (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol

(2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol (PubChem CID 134922663) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol
PubChem CID134922663
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol
SMILESC/C=C/C[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C[C@H](C)C[C@@H]1O
InChIInChI=1S/C27H36O4/c1-3-4-15-25-24(28)16-21(2)17-26(30-19-23-13-9-6-10-14-23)27(31-25)20-29-18-22-11-7-5-8-12-22/h3-14,21,24-28H,15-20H2,1-2H3/b4-3+/t21-,24+,25-,26-,27+/m1/s1
InChIKeyCKKYBLOHONQUFB-VVYJPSTPSA-N
XLogP5.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]phosphanium
CID 11828410
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 11382284
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
(2R,3R,5S)-2-[(Z)-pent-2-enyl]-5-(phenylmethoxymethyl)oxolan-3-ol
CID 44514537
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
6-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-ol
CID 137482941
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 15059956
(2R,3S,5R)-5-ethynyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11484097
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol?
The IUPAC name of (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol (CID 134922663) is (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol.
What is the SMILES notation for (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol?
The canonical SMILES for (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol is C/C=C/C[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C[C@H](C)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol?
The InChIKey is CKKYBLOHONQUFB-VVYJPSTPSA-N. The full InChI is InChI=1S/C27H36O4/c1-3-4-15-25-24(28)16-21(2)17-26(30-19-23-13-9-6-10-14-23)27(31-25)20-29-18-22-11-7-5-8-12-22/h3-14,21,24-28H,15-20H2,1-2H3/b4-3+/t21-,24+,25-,26-,27+/m1/s1.
What are the key properties of (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol?
(2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol has a molecular weight of 424.58 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,7R,8S)-2-[(E)-but-2-enyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-ol is sourced from PubChem (CID 134922663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).