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

C14H15ClO3 — CID 163016406

IUPAC(3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
SMILESCC#CC#CC=C1O[C@@]2(CCCCO2)[C@H](O)[C@H]1Cl
InChIInChI=1S/C14H15ClO3/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,16H,6-7,9-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyDMMBZMGXTNBDKO-MJBXVCDLSA-N
MW266.72 g/mol
LogP1.79
Rot. Bonds

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

(3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol (PubChem CID 163016406) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol.

Molecular Properties

Compound Name(3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
PubChem CID163016406
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name(3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
SMILESCC#CC#CC=C1O[C@@]2(CCCCO2)[C@H](O)[C@H]1Cl
InChIInChI=1S/C14H15ClO3/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,16H,6-7,9-10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyDMMBZMGXTNBDKO-MJBXVCDLSA-N
XLogP1.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(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,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] 3-methylbutanoate
CID 162926026
(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
(2E,4R,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 10847168
3-Chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol
CID 85239938
(3-Chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) 3-methylbutanoate
CID 85282968
[(2E,3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 101802219
(2E,3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-4,8-diol
CID 101802220

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol?
The IUPAC name of (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol (CID 163016406) is (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol.
What is the SMILES notation for (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol?
The canonical SMILES for (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol is CC#CC#CC=C1O[C@@]2(CCCCO2)[C@H](O)[C@H]1Cl.
What is the InChIKey of (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol?
The InChIKey is DMMBZMGXTNBDKO-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,16H,6-7,9-10H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol?
(3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol has a molecular weight of 266.72 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-chloro-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-4-ol is sourced from PubChem (CID 163016406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).