(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol

C19H32O4 — CID 59963463

IUPAC(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCCCCC1(CC[C@H]2C=CC3OC(O)CC32)OCCO1
InChIInChI=1S/C19H32O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-18,20H,2-6,9-14H2,1H3/t15-,16?,17?,18?/m1/s1
InChIKeyJIMACPRDQFVDFH-VGZZGSPPSA-N
MW324.46 g/mol
LogP3.78
Rot. Bonds9

About (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol

(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 59963463) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID59963463
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCCCCC1(CC[C@H]2C=CC3OC(O)CC32)OCCO1
InChIInChI=1S/C19H32O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-18,20H,2-6,9-14H2,1H3/t15-,16?,17?,18?/m1/s1
InChIKeyJIMACPRDQFVDFH-VGZZGSPPSA-N
XLogP3.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol (CID 59963463) is (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol is CCCCCCCC1(CC[C@H]2C=CC3OC(O)CC32)OCCO1.
What is the InChIKey of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is JIMACPRDQFVDFH-VGZZGSPPSA-N. The full InChI is InChI=1S/C19H32O4/c1-2-3-4-5-6-10-19(21-12-13-22-19)11-9-15-7-8-17-16(15)14-18(20)23-17/h7-8,15-18,20H,2-6,9-14H2,1H3/t15-,16?,17?,18?/m1/s1.
What are the key properties of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol?
(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 324.46 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 59963463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).