(4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene

C32H50O6 — CID 10973455

IUPAC(4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene
SMILESCOCCOCOCC1=C(C)CC[C@]2(OC(C)(C)O[C@H]2[C@@H]2CCCC[C@H]2COCc2ccccc2)C1(C)C
InChIInChI=1S/C32H50O6/c1-24-16-17-32(30(2,3)28(24)22-36-23-34-19-18-33-6)29(37-31(4,5)38-32)27-15-11-10-14-26(27)21-35-20-25-12-8-7-9-13-25/h7-9,12-13,26-27,29H,10-11,14-23H2,1-6H3/t26-,27+,29-,32+/m0/s1
InChIKeyJKIGUJWEDPVDBZ-MKIMBKOTSA-N
MW530.75 g/mol
LogP6.67
Rot. Bonds12

About (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene

(4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene (PubChem CID 10973455) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name(4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene
PubChem CID10973455
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name(4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene
SMILESCOCCOCOCC1=C(C)CC[C@]2(OC(C)(C)O[C@H]2[C@@H]2CCCC[C@H]2COCc2ccccc2)C1(C)C
InChIInChI=1S/C32H50O6/c1-24-16-17-32(30(2,3)28(24)22-36-23-34-19-18-33-6)29(37-31(4,5)38-32)27-15-11-10-14-26(27)21-35-20-25-12-8-7-9-13-25/h7-9,12-13,26-27,29H,10-11,14-23H2,1-6H3/t26-,27+,29-,32+/m0/s1
InChIKeyJKIGUJWEDPVDBZ-MKIMBKOTSA-N
XLogP6.67
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene (CID 10973455) is (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene is COCCOCOCC1=C(C)CC[C@]2(OC(C)(C)O[C@H]2[C@@H]2CCCC[C@H]2COCc2ccccc2)C1(C)C.
What is the InChIKey of (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene?
The InChIKey is JKIGUJWEDPVDBZ-MKIMBKOTSA-N. The full InChI is InChI=1S/C32H50O6/c1-24-16-17-32(30(2,3)28(24)22-36-23-34-19-18-33-6)29(37-31(4,5)38-32)27-15-11-10-14-26(27)21-35-20-25-12-8-7-9-13-25/h7-9,12-13,26-27,29H,10-11,14-23H2,1-6H3/t26-,27+,29-,32+/m0/s1.
What are the key properties of (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene?
(4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene has a molecular weight of 530.75 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-7-(2-methoxyethoxymethoxymethyl)-2,2,6,6,8-pentamethyl-4-[(1R,2R)-2-(phenylmethoxymethyl)cyclohexyl]-1,3-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 10973455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).