(4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal

C22H34O4 — CID 10784889

IUPAC(4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal
SMILESCOCO[C@H](CCC=O)[C@@]1(C)CC[C@@]2(C)CCC(C(C)C)=C2/C1=C/C=O
InChIInChI=1S/C22H34O4/c1-16(2)17-8-10-21(3)11-12-22(4,18(9-14-24)20(17)21)19(7-6-13-23)26-15-25-5/h9,13-14,16,19H,6-8,10-12,15H2,1-5H3/b18-9-/t19-,21-,22+/m1/s1
InChIKeySRKMOMOFIJEONC-YMTVLHHISA-N
MW362.51 g/mol
LogP4.63
Rot. Bonds9

About (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal

(4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal (PubChem CID 10784889) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal.

Molecular Properties

Compound Name(4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal
PubChem CID10784889
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal
SMILESCOCO[C@H](CCC=O)[C@@]1(C)CC[C@@]2(C)CCC(C(C)C)=C2/C1=C/C=O
InChIInChI=1S/C22H34O4/c1-16(2)17-8-10-21(3)11-12-22(4,18(9-14-24)20(17)21)19(7-6-13-23)26-15-25-5/h9,13-14,16,19H,6-8,10-12,15H2,1-5H3/b18-9-/t19-,21-,22+/m1/s1
InChIKeySRKMOMOFIJEONC-YMTVLHHISA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal?
The IUPAC name of (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal (CID 10784889) is (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal.
What is the SMILES notation for (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal?
The canonical SMILES for (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal is COCO[C@H](CCC=O)[C@@]1(C)CC[C@@]2(C)CCC(C(C)C)=C2/C1=C/C=O.
What is the InChIKey of (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal?
The InChIKey is SRKMOMOFIJEONC-YMTVLHHISA-N. The full InChI is InChI=1S/C22H34O4/c1-16(2)17-8-10-21(3)11-12-22(4,18(9-14-24)20(17)21)19(7-6-13-23)26-15-25-5/h9,13-14,16,19H,6-8,10-12,15H2,1-5H3/b18-9-/t19-,21-,22+/m1/s1.
What are the key properties of (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal?
(4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal has a molecular weight of 362.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4Z,5S,7aR)-5,7a-dimethyl-4-(2-oxoethylidene)-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-(methoxymethoxy)butanal is sourced from PubChem (CID 10784889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).