(2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol

C19H28O4 — CID 143049599

IUPAC(2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol
SMILESC=CCC(C)C1COC(OCc2ccccc2)[C@@H](O)OC1(C)C
InChIInChI=1S/C19H28O4/c1-5-9-14(2)16-13-22-18(17(20)23-19(16,3)4)21-12-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,20H,1,9,12-13H2,2-4H3/t14?,16?,17-,18?/m0/s1
InChIKeyBBIXKTOKAZKLLF-QVNWPQDDSA-N
MW320.43 g/mol
LogP3.50
Rot. Bonds6

About (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol

(2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol (PubChem CID 143049599) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol.

Molecular Properties

Compound Name(2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol
PubChem CID143049599
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol
SMILESC=CCC(C)C1COC(OCc2ccccc2)[C@@H](O)OC1(C)C
InChIInChI=1S/C19H28O4/c1-5-9-14(2)16-13-22-18(17(20)23-19(16,3)4)21-12-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,20H,1,9,12-13H2,2-4H3/t14?,16?,17-,18?/m0/s1
InChIKeyBBIXKTOKAZKLLF-QVNWPQDDSA-N
XLogP3.50
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol?
The IUPAC name of (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol (CID 143049599) is (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol.
What is the SMILES notation for (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol?
The canonical SMILES for (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol is C=CCC(C)C1COC(OCc2ccccc2)[C@@H](O)OC1(C)C.
What is the InChIKey of (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol?
The InChIKey is BBIXKTOKAZKLLF-QVNWPQDDSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-9-14(2)16-13-22-18(17(20)23-19(16,3)4)21-12-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,20H,1,9,12-13H2,2-4H3/t14?,16?,17-,18?/m0/s1.
What are the key properties of (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol?
(2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol has a molecular weight of 320.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7,7-dimethyl-6-pent-4-en-2-yl-3-phenylmethoxy-1,4-dioxepan-2-ol is sourced from PubChem (CID 143049599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).