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

C19H23ClO5 — CID 162926026

IUPAC[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
SMILESCC#CC#CC=C1O[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/t14-,17+,18-,19+/m1/s1
InChIKeyYVJXNMWEYXCJGE-FDPIWHGQSA-N
MW366.84 g/mol
LogP2.36
Rot. Bonds3

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

[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate (PubChem CID 162926026) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
PubChem CID162926026
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Name[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
SMILESCC#CC#CC=C1O[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/t14-,17+,18-,19+/m1/s1
InChIKeyYVJXNMWEYXCJGE-FDPIWHGQSA-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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Related Compounds

Hkcljbndomxpcy-ctjdijsbsa-
CID 21726157
Leoznwwipmvkhh-nfnysahwsa-
CID 21726158
(2E,3S,4R,5R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 10706900
[(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
[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 162869444
(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol
CID 162869453
(3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 163016406
(2Z)-2-(2,4-Hexadiynylidene)-3-isovaleryloxy-4-hydroxy-1,6-dioxaspiro(4,5)decane
CID 5977382
[(3S,4S,5R,8S)-8-acetyloxy-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl] 3-methylbutanoate
CID 91054376
(2-Hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-3-yl) 3-methylbutanoate
CID 318603
(2E,3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 101802224
[(2E,3R,4S,5R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
CID 10832757

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate?
The IUPAC name of [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate (CID 162926026) is [(3R,4S,5S,8R)-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 [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate?
The canonical SMILES for [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate is CC#CC#CC=C1O[C@@]2(CC[C@@H](OC(=O)CC(C)C)CO2)[C@H](O)[C@H]1Cl.
What is the InChIKey of [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate?
The InChIKey is YVJXNMWEYXCJGE-FDPIWHGQSA-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/t14-,17+,18-,19+/m1/s1.
What are the key properties of [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate?
[(3R,4S,5S,8R)-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 [(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate is sourced from PubChem (CID 162926026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).