(3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol

C18H26O4 — CID 11232033

IUPAC(3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol
SMILESCOCOCC/C=C/C=C/[C@H](CCO)OCc1ccccc1
InChIInChI=1S/C18H26O4/c1-20-16-21-14-8-3-2-7-11-18(12-13-19)22-15-17-9-5-4-6-10-17/h2-7,9-11,18-19H,8,12-16H2,1H3/b3-2+,11-7+/t18-/m1/s1
InChIKeyRCSFFZUZDXUJTE-YDLBAZDGSA-N
MW306.40 g/mol
LogP3.08
Rot. Bonds12

About (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol

(3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol (PubChem CID 11232033) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol.

Molecular Properties

Compound Name(3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol
PubChem CID11232033
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol
SMILESCOCOCC/C=C/C=C/[C@H](CCO)OCc1ccccc1
InChIInChI=1S/C18H26O4/c1-20-16-21-14-8-3-2-7-11-18(12-13-19)22-15-17-9-5-4-6-10-17/h2-7,9-11,18-19H,8,12-16H2,1H3/b3-2+,11-7+/t18-/m1/s1
InChIKeyRCSFFZUZDXUJTE-YDLBAZDGSA-N
XLogP3.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.08
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dien-1-ol
CID 11150405
3-phenylmethoxyhex-4-en-1-ol
CID 71334809
(Z)-6-(phenylmethoxymethoxy)hex-3-en-1-ol
CID 163205191
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dienal
CID 11449051
[(Z)-1-phenylhex-4-en-3-yl]oxymethylbenzene
CID 23649924
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740
(2S,3E)-2-phenylmethoxyhexa-3,5-dien-1-ol
CID 101050867
(3E)-2-phenylmethoxyhexa-3,5-dien-1-ol
CID 151048584
(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 135036464
(3S)-3,5-bis(phenylmethoxy)pentan-1-ol
CID 15168221
(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one
CID 71504858
N-(4-hydroxy-1-methoxybutan-2-yl)-2-phenylmethoxypropanamide
CID 103850827

Frequently Asked Questions

What is the IUPAC name of (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol?
The IUPAC name of (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol (CID 11232033) is (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol.
What is the SMILES notation for (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol?
The canonical SMILES for (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol is COCOCC/C=C/C=C/[C@H](CCO)OCc1ccccc1.
What is the InChIKey of (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol?
The InChIKey is RCSFFZUZDXUJTE-YDLBAZDGSA-N. The full InChI is InChI=1S/C18H26O4/c1-20-16-21-14-8-3-2-7-11-18(12-13-19)22-15-17-9-5-4-6-10-17/h2-7,9-11,18-19H,8,12-16H2,1H3/b3-2+,11-7+/t18-/m1/s1.
What are the key properties of (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol?
(3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol has a molecular weight of 306.40 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6E)-9-(methoxymethoxy)-3-phenylmethoxynona-4,6-dien-1-ol is sourced from PubChem (CID 11232033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).