5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde

C25H40O5 — CID 162814386

IUPAC5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)C(CCC2CCC3(OC2)OC2(O)CCC3(C)OC2(C)C)CC1
InChIInChI=1S/C25H40O5/c1-17-7-9-19(21(2,3)20(17)15-26)10-8-18-11-12-25(28-16-18)23(6)13-14-24(27,30-25)22(4,5)29-23/h15,18-19,27H,7-14,16H2,1-6H3
InChIKeyYVVBWHWZYRDAJE-UHFFFAOYSA-N
MW420.59 g/mol
LogP4.91
Rot. Bonds4

About 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde

5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde (PubChem CID 162814386) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
PubChem CID162814386
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)C(CCC2CCC3(OC2)OC2(O)CCC3(C)OC2(C)C)CC1
InChIInChI=1S/C25H40O5/c1-17-7-9-19(21(2,3)20(17)15-26)10-8-18-11-12-25(28-16-18)23(6)13-14-24(27,30-25)22(4,5)29-23/h15,18-19,27H,7-14,16H2,1-6H3
InChIKeyYVVBWHWZYRDAJE-UHFFFAOYSA-N
XLogP4.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde with MolForge

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Related Compounds

(3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
CID 163194684
(3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
CID 50935424
4-[(E)-2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethenyl]-2H-furan-5-one
CID 101206902
(3Z,4R)-4-hydroxy-3-[2-[(1S,3S)-3-[(2Z)-2-[(1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
CID 101206901
3-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
CID 163065134
5-[1-(methoxymethoxy)prop-2-enyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 10514984
(E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 146186410
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
CID 11228964
[2,2,4-trimethyl-3-[(Z)-2-(1-methylcyclohexa-2,5-dien-1-yl)ethenyl]cyclohex-3-en-1-yl]methanol
CID 10612258
(E)-4-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)but-3-en-2-one
CID 155711820
(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
CID 70560844
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The IUPAC name of 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde (CID 162814386) is 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The canonical SMILES for 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde is CC1=C(C=O)C(C)(C)C(CCC2CCC3(OC2)OC2(O)CCC3(C)OC2(C)C)CC1.
What is the InChIKey of 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde?
The InChIKey is YVVBWHWZYRDAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-17-7-9-19(21(2,3)20(17)15-26)10-8-18-11-12-25(28-16-18)23(6)13-14-24(27,30-25)22(4,5)29-23/h15,18-19,27H,7-14,16H2,1-6H3.
What are the key properties of 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde?
5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde has a molecular weight of 420.59 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 162814386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).