(1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C20H30O4 — CID 67929518

IUPAC(1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESC[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](O)CC3CCCC3)[C@@H]1CC21OCCO1
InChIInChI=1S/C20H30O4/c1-19-9-8-18(22)16(17(19)13-20(19)23-10-11-24-20)7-6-15(21)12-14-4-2-3-5-14/h14-18,21-22H,2-5,8-13H2,1H3/t15-,16+,17+,18+,19-/m1/s1
InChIKeyNYNZBHVFIMWQNW-HVMFNXBNSA-N
MW334.46 g/mol
LogP2.47
Rot. Bonds2

About (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929518) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929518
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESC[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](O)CC3CCCC3)[C@@H]1CC21OCCO1
InChIInChI=1S/C20H30O4/c1-19-9-8-18(22)16(17(19)13-20(19)23-10-11-24-20)7-6-15(21)12-14-4-2-3-5-14/h14-18,21-22H,2-5,8-13H2,1H3/t15-,16+,17+,18+,19-/m1/s1
InChIKeyNYNZBHVFIMWQNW-HVMFNXBNSA-N
XLogP2.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929518) is (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is C[C@@]12CC[C@H](O)[C@@H](C#C[C@@H](O)CC3CCCC3)[C@@H]1CC21OCCO1.
What is the InChIKey of (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is NYNZBHVFIMWQNW-HVMFNXBNSA-N. The full InChI is InChI=1S/C20H30O4/c1-19-9-8-18(22)16(17(19)13-20(19)23-10-11-24-20)7-6-15(21)12-14-4-2-3-5-14/h14-18,21-22H,2-5,8-13H2,1H3/t15-,16+,17+,18+,19-/m1/s1.
What are the key properties of (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 334.46 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'S,6'R)-2'-[(3S)-4-cyclopentyl-3-hydroxybut-1-ynyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).