(1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol

C18H34O4 — CID 90350393

IUPAC(1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol
SMILESCCCCCCCC1(CC[C@@H]2C[C@@H](O)C[C@H]2CO)OCCO1
InChIInChI=1S/C18H34O4/c1-2-3-4-5-6-8-18(21-10-11-22-18)9-7-15-12-17(20)13-16(15)14-19/h15-17,19-20H,2-14H2,1H3/t15-,16+,17-/m1/s1
InChIKeyITCBUFCHCSGXHM-IXDOHACOSA-N
MW314.47 g/mol
LogP3.25
Rot. Bonds10

About (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol

(1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 90350393) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol
PubChem CID90350393
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name(1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol
SMILESCCCCCCCC1(CC[C@@H]2C[C@@H](O)C[C@H]2CO)OCCO1
InChIInChI=1S/C18H34O4/c1-2-3-4-5-6-8-18(21-10-11-22-18)9-7-15-12-17(20)13-16(15)14-19/h15-17,19-20H,2-14H2,1H3/t15-,16+,17-/m1/s1
InChIKeyITCBUFCHCSGXHM-IXDOHACOSA-N
XLogP3.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol (CID 90350393) is (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol is CCCCCCCC1(CC[C@@H]2C[C@@H](O)C[C@H]2CO)OCCO1.
What is the InChIKey of (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is ITCBUFCHCSGXHM-IXDOHACOSA-N. The full InChI is InChI=1S/C18H34O4/c1-2-3-4-5-6-8-18(21-10-11-22-18)9-7-15-12-17(20)13-16(15)14-19/h15-17,19-20H,2-14H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol?
(1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 314.47 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 90350393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).