(8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane

C32H54Cl2O2 — CID 70401081

IUPAC(8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCOC1CCC(C2(C3CCC(OCCC)CC3)CCCC[C@]23CC2(CCCCC2)C3(Cl)Cl)CC1
InChIInChI=1S/C32H54Cl2O2/c1-3-22-35-27-14-10-25(11-15-27)31(26-12-16-28(17-13-26)36-23-4-2)21-9-8-20-30(31)24-29(32(30,33)34)18-6-5-7-19-29/h25-28H,3-24H2,1-2H3/t25?,26?,27?,28?,30-,31?/m0/s1
InChIKeyJEFJCPWUHDEDAY-VVFXJSTASA-N
MW541.69 g/mol
LogP10.03
Rot. Bonds8

About (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane

(8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 70401081) has the molecular formula C32H54Cl2O2 and a molecular weight of 541.69 g/mol. Its IUPAC name is (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name(8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID70401081
Molecular FormulaC32H54Cl2O2
Molecular Weight541.69 g/mol
Exact Mass540.35
IUPAC Name(8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCOC1CCC(C2(C3CCC(OCCC)CC3)CCCC[C@]23CC2(CCCCC2)C3(Cl)Cl)CC1
InChIInChI=1S/C32H54Cl2O2/c1-3-22-35-27-14-10-25(11-15-27)31(26-12-16-28(17-13-26)36-23-4-2)21-9-8-20-30(31)24-29(32(30,33)34)18-6-5-7-19-29/h25-28H,3-24H2,1-2H3/t25?,26?,27?,28?,30-,31?/m0/s1
InChIKeyJEFJCPWUHDEDAY-VVFXJSTASA-N
XLogP10.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecane;14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane
CID 88656869
14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633552
propoxycyclooctane
CID 54078990
4-propoxycyclohexane-1-carbonyl chloride
CID 13343846
1-(4-ethoxycyclohexyl)cyclohexan-1-amine
CID 66769157
N-cyclohexyl-4-propoxycyclohexan-1-amine;hydrochloride
CID 165430954
1-methyl-4-propoxyazonane
CID 134172223
1-chloro-3-propoxycyclobutane
CID 66344084
1-(bromomethyl)-1-[(4-methylcyclohexyl)oxymethyl]cycloheptane
CID 65010154
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;propoxycyclohexane
CID 118647955
5-propoxycyclooctene
CID 77387390
heptoxycyclopropane
CID 54099544

Frequently Asked Questions

What is the IUPAC name of (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 70401081) is (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCOC1CCC(C2(C3CCC(OCCC)CC3)CCCC[C@]23CC2(CCCCC2)C3(Cl)Cl)CC1.
What is the InChIKey of (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is JEFJCPWUHDEDAY-VVFXJSTASA-N. The full InChI is InChI=1S/C32H54Cl2O2/c1-3-22-35-27-14-10-25(11-15-27)31(26-12-16-28(17-13-26)36-23-4-2)21-9-8-20-30(31)24-29(32(30,33)34)18-6-5-7-19-29/h25-28H,3-24H2,1-2H3/t25?,26?,27?,28?,30-,31?/m0/s1.
What are the key properties of (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
(8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 541.69 g/mol, XLogP of 10.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-14,14-dichloro-13,13-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 70401081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).