[(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate

C19H23ClO5 — CID 100959956

IUPAC[(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
SMILESCC#CC#C/C=C1/O[C@]2(CC[C@H](OC(=O)CC(C)C)CO2)[C@H](O)[C@H]1Cl
InChIInChI=1S/C19H23ClO5/c1-4-5-6-7-8-15-17(20)18(22)19(25-15)10-9-14(12-23-19)24-16(21)11-13(2)3/h8,13-14,17-18,22H,9-12H2,1-3H3/b15-8+/t14-,17-,18+,19+/m0/s1
InChIKeyYVJXNMWEYXCJGE-RVHWLEBJSA-N
MW366.84 g/mol
LogP2.36
Rot. Bonds3

About [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate

[(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate (PubChem CID 100959956) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
PubChem CID100959956
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Name[(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
SMILESCC#CC#C/C=C1/O[C@]2(CC[C@H](OC(=O)CC(C)C)CO2)[C@H](O)[C@H]1Cl
InChIInChI=1S/C19H23ClO5/c1-4-5-6-7-8-15-17(20)18(22)19(25-15)10-9-14(12-23-19)24-16(21)11-13(2)3/h8,13-14,17-18,22H,9-12H2,1-3H3/b15-8+/t14-,17-,18+,19+/m0/s1
InChIKeyYVJXNMWEYXCJGE-RVHWLEBJSA-N
XLogP2.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate?
The IUPAC name of [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate (CID 100959956) is [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate.
What is the SMILES notation for [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate?
The canonical SMILES for [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate is CC#CC#C/C=C1/O[C@]2(CC[C@H](OC(=O)CC(C)C)CO2)[C@H](O)[C@H]1Cl.
What is the InChIKey of [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate?
The InChIKey is YVJXNMWEYXCJGE-RVHWLEBJSA-N. The full InChI is InChI=1S/C19H23ClO5/c1-4-5-6-7-8-15-17(20)18(22)19(25-15)10-9-14(12-23-19)24-16(21)11-13(2)3/h8,13-14,17-18,22H,9-12H2,1-3H3/b15-8+/t14-,17-,18+,19+/m0/s1.
What are the key properties of [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate?
[(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate has a molecular weight of 366.84 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3R,4S,5R,8S)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate is sourced from PubChem (CID 100959956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).