(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol

C23H30O3 — CID 11078744

IUPAC(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol
SMILESC=CC[C@H](C)[C@H](OCc1ccccc1)[C@@H](CO)COCc1ccccc1
InChIInChI=1S/C23H30O3/c1-3-10-19(2)23(26-17-21-13-8-5-9-14-21)22(15-24)18-25-16-20-11-6-4-7-12-20/h3-9,11-14,19,22-24H,1,10,15-18H2,2H3/t19-,22-,23-/m0/s1
InChIKeyWFXBHAYEKCTWLR-VJBMBRPKSA-N
MW354.49 g/mol
LogP4.61
Rot. Bonds12

About (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol

(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol (PubChem CID 11078744) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol.

Molecular Properties

Compound Name(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol
PubChem CID11078744
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol
SMILESC=CC[C@H](C)[C@H](OCc1ccccc1)[C@@H](CO)COCc1ccccc1
InChIInChI=1S/C23H30O3/c1-3-10-19(2)23(26-17-21-13-8-5-9-14-21)22(15-24)18-25-16-20-11-6-4-7-12-20/h3-9,11-14,19,22-24H,1,10,15-18H2,2H3/t19-,22-,23-/m0/s1
InChIKeyWFXBHAYEKCTWLR-VJBMBRPKSA-N
XLogP4.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
CID 10874868
(2R,3S)-4-phenylmethoxy-2-prop-2-enylbutane-1,3-diol
CID 13355189
[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene
CID 166897060
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2S)-2-(phenylmethoxymethyl)but-3-en-1-ol
CID 124630520
[(2S)-2-fluoropent-4-enoxy]methylbenzene
CID 166140557
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol?
The IUPAC name of (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol (CID 11078744) is (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol.
What is the SMILES notation for (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol?
The canonical SMILES for (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol is C=CC[C@H](C)[C@H](OCc1ccccc1)[C@@H](CO)COCc1ccccc1.
What is the InChIKey of (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol?
The InChIKey is WFXBHAYEKCTWLR-VJBMBRPKSA-N. The full InChI is InChI=1S/C23H30O3/c1-3-10-19(2)23(26-17-21-13-8-5-9-14-21)22(15-24)18-25-16-20-11-6-4-7-12-20/h3-9,11-14,19,22-24H,1,10,15-18H2,2H3/t19-,22-,23-/m0/s1.
What are the key properties of (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol?
(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol has a molecular weight of 354.49 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol is sourced from PubChem (CID 11078744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).