(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol

C18H34O3 — CID 10017597

IUPAC(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol
SMILESCC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCCO
InChIInChI=1S/C18H34O3/c1-6-15(3)17-16(13-20-18(4,5)21-17)11-7-9-14(2)10-8-12-19/h7,11,14-17,19H,6,8-10,12-13H2,1-5H3/b11-7+/t14-,15-,16-,17+/m0/s1
InChIKeyTUOSLNYDNUEGNN-KMROBGEVSA-N
MW298.47 g/mol
LogP4.16
Rot. Bonds8

About (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol

(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol (PubChem CID 10017597) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol.

Molecular Properties

Compound Name(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol
PubChem CID10017597
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol
SMILESCC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCCO
InChIInChI=1S/C18H34O3/c1-6-15(3)17-16(13-20-18(4,5)21-17)11-7-9-14(2)10-8-12-19/h7,11,14-17,19H,6,8-10,12-13H2,1-5H3/b11-7+/t14-,15-,16-,17+/m0/s1
InChIKeyTUOSLNYDNUEGNN-KMROBGEVSA-N
XLogP4.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol?
The IUPAC name of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol (CID 10017597) is (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol.
What is the SMILES notation for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol?
The canonical SMILES for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol is CC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCCO.
What is the InChIKey of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol?
The InChIKey is TUOSLNYDNUEGNN-KMROBGEVSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-15(3)17-16(13-20-18(4,5)21-17)11-7-9-14(2)10-8-12-19/h7,11,14-17,19H,6,8-10,12-13H2,1-5H3/b11-7+/t14-,15-,16-,17+/m0/s1.
What are the key properties of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol?
(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol has a molecular weight of 298.47 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-en-1-ol is sourced from PubChem (CID 10017597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).