(1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C18H30O3 — CID 10017358

IUPAC(1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC=C1CCC[C@H]2[C@](C=O)(CCOCOC)[C@@H](C)CC[C@@]12C
InChIInChI=1S/C18H30O3/c1-14-6-5-7-16-17(14,3)9-8-15(2)18(16,12-19)10-11-21-13-20-4/h12,15-16H,1,5-11,13H2,2-4H3/t15-,16+,17-,18-/m0/s1
InChIKeyVPJVSBNRLJYQFH-MHORFTMASA-N
MW294.44 g/mol
LogP3.97
Rot. Bonds6

About (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 10017358) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID10017358
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC=C1CCC[C@H]2[C@](C=O)(CCOCOC)[C@@H](C)CC[C@@]12C
InChIInChI=1S/C18H30O3/c1-14-6-5-7-16-17(14,3)9-8-15(2)18(16,12-19)10-11-21-13-20-4/h12,15-16H,1,5-11,13H2,2-4H3/t15-,16+,17-,18-/m0/s1
InChIKeyVPJVSBNRLJYQFH-MHORFTMASA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 10017358) is (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is C=C1CCC[C@H]2[C@](C=O)(CCOCOC)[C@@H](C)CC[C@@]12C.
What is the InChIKey of (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is VPJVSBNRLJYQFH-MHORFTMASA-N. The full InChI is InChI=1S/C18H30O3/c1-14-6-5-7-16-17(14,3)9-8-15(2)18(16,12-19)10-11-21-13-20-4/h12,15-16H,1,5-11,13H2,2-4H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 294.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,8aR)-1-[2-(methoxymethoxy)ethyl]-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 10017358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).