(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde

C21H30O2 — CID 86595801

IUPAC(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde
SMILESCOC[C@@H]1[C@H](C=O)[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H30O2/c1-19(2)9-10-20(3,4)16-11-14(7-8-15(16)19)21(5)17(12-22)18(21)13-23-6/h7-8,11-12,17-18H,9-10,13H2,1-6H3/t17-,18+,21-/m0/s1
InChIKeyCTSFDHVSCUMRPS-UEXGIBASSA-N
MW314.47 g/mol
LogP4.38
Rot. Bonds4

About (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde

(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde (PubChem CID 86595801) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde
PubChem CID86595801
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde
SMILESCOC[C@@H]1[C@H](C=O)[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H30O2/c1-19(2)9-10-20(3,4)16-11-14(7-8-15(16)19)21(5)17(12-22)18(21)13-23-6/h7-8,11-12,17-18H,9-10,13H2,1-6H3/t17-,18+,21-/m0/s1
InChIKeyCTSFDHVSCUMRPS-UEXGIBASSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde
CID 86595802
5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 91277290
5-[(1R,2R,3S)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 90983188
(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-(methoxymethyl)-2-methylcyclopropane-1-carbaldehyde
CID 86595809
methyl 6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]naphthalene-2-carboxylate
CID 10669381
ethyl (2R)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carboxylate
CID 154935044
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]benzaldehyde
CID 89073128
(Z)-3-[2-methoxy-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]but-2-enoic acid
CID 70181443
methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-2-carboxylate
CID 67781748
3-[2-methoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
CID 70182368
(4S)-2,4-dimethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolane
CID 59908668
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde?
The IUPAC name of (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde (CID 86595801) is (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde?
The canonical SMILES for (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde is COC[C@@H]1[C@H](C=O)[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde?
The InChIKey is CTSFDHVSCUMRPS-UEXGIBASSA-N. The full InChI is InChI=1S/C21H30O2/c1-19(2)9-10-20(3,4)16-11-14(7-8-15(16)19)21(5)17(12-22)18(21)13-23-6/h7-8,11-12,17-18H,9-10,13H2,1-6H3/t17-,18+,21-/m0/s1.
What are the key properties of (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde?
(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde has a molecular weight of 314.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 86595801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).