(4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one

C22H34O4 — CID 25138493

IUPAC(4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one
SMILESC=CC[C@@H](C[C@@H](C)CC(=O)C[C@@H](O)CCC)OCOCc1ccccc1
InChIInChI=1S/C22H34O4/c1-4-9-20(23)15-21(24)13-18(3)14-22(10-5-2)26-17-25-16-19-11-7-6-8-12-19/h5-8,11-12,18,20,22-23H,2,4,9-10,13-17H2,1,3H3/t18-,20-,22-/m0/s1
InChIKeyKQJKNCVRIIBCSQ-VCOUNFBDSA-N
MW362.51 g/mol
LogP4.66
Rot. Bonds15

About (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one

(4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one (PubChem CID 25138493) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one.

Molecular Properties

Compound Name(4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one
PubChem CID25138493
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one
SMILESC=CC[C@@H](C[C@@H](C)CC(=O)C[C@@H](O)CCC)OCOCc1ccccc1
InChIInChI=1S/C22H34O4/c1-4-9-20(23)15-21(24)13-18(3)14-22(10-5-2)26-17-25-16-19-11-7-6-8-12-19/h5-8,11-12,18,20,22-23H,2,4,9-10,13-17H2,1,3H3/t18-,20-,22-/m0/s1
InChIKeyKQJKNCVRIIBCSQ-VCOUNFBDSA-N
XLogP4.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S,6S,8S,10S)-6-methoxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-4-yl] benzoate
CID 25138527
(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
CID 11822508
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457
(Z,4R,8S)-8-phenylmethoxynon-6-en-4-ol
CID 14764351
[(4R,6S)-6-(methoxymethoxy)hept-1-en-4-yl]oxymethylbenzene
CID 71496897
[(4R,6R)-6-phenylmethoxydec-1-en-4-yl] prop-2-enoate
CID 25105662
methyl 4-(3-phenylmethoxypropoxy)hept-6-enoate
CID 19874730
[(3S,5R)-3-[(4S,6S,8S)-6-methoxy-8-[(4-methoxyphenyl)methoxy]-4-methylundec-1-en-2-yl]oxy-5-(phenylmethoxymethoxy)hept-6-enoxy]-tri(propan-2-yl)silane
CID 24905875
oct-1-en-3-yloxymethoxymethylbenzene
CID 561879
[(2S)-1-phenylmethoxypent-4-en-2-yl] prop-2-enoate
CID 10514563
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069
[(2S)-3-hydroxy-2-(phenylmethoxymethoxy)propyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 102087714

Frequently Asked Questions

What is the IUPAC name of (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one?
The IUPAC name of (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one (CID 25138493) is (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one.
What is the SMILES notation for (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one?
The canonical SMILES for (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one is C=CC[C@@H](C[C@@H](C)CC(=O)C[C@@H](O)CCC)OCOCc1ccccc1.
What is the InChIKey of (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one?
The InChIKey is KQJKNCVRIIBCSQ-VCOUNFBDSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-9-20(23)15-21(24)13-18(3)14-22(10-5-2)26-17-25-16-19-11-7-6-8-12-19/h5-8,11-12,18,20,22-23H,2,4,9-10,13-17H2,1,3H3/t18-,20-,22-/m0/s1.
What are the key properties of (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one?
(4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one has a molecular weight of 362.51 g/mol, XLogP of 4.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,10S)-4-hydroxy-8-methyl-10-(phenylmethoxymethoxy)tridec-12-en-6-one is sourced from PubChem (CID 25138493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).