2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde

C23H34O3 — CID 145316697

IUPAC2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde
SMILESCCC1(C)C=CC2C3CO[C@@H](C4C=CCC4)OC3CC[C@@]2(C)C1CC=O
InChIInChI=1S/C23H34O3/c1-4-22(2)12-9-18-17-15-25-21(16-7-5-6-8-16)26-19(17)10-13-23(18,3)20(22)11-14-24/h5,7,9,12,14,16-21H,4,6,8,10-11,13,15H2,1-3H3/t16?,17?,18?,19?,20?,21-,22?,23-/m1/s1
InChIKeyMWHDLHAMYXMOPF-XUWHGHAVSA-N
MW358.52 g/mol
LogP4.92
Rot. Bonds4

About 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde

2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde (PubChem CID 145316697) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde
PubChem CID145316697
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde
SMILESCCC1(C)C=CC2C3CO[C@@H](C4C=CCC4)OC3CC[C@@]2(C)C1CC=O
InChIInChI=1S/C23H34O3/c1-4-22(2)12-9-18-17-15-25-21(16-7-5-6-8-16)26-19(17)10-13-23(18,3)20(22)11-14-24/h5,7,9,12,14,16-21H,4,6,8,10-11,13,15H2,1-3H3/t16?,17?,18?,19?,20?,21-,22?,23-/m1/s1
InChIKeyMWHDLHAMYXMOPF-XUWHGHAVSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde?
The IUPAC name of 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde (CID 145316697) is 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde?
The canonical SMILES for 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde is CCC1(C)C=CC2C3CO[C@@H](C4C=CCC4)OC3CC[C@@]2(C)C1CC=O.
What is the InChIKey of 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde?
The InChIKey is MWHDLHAMYXMOPF-XUWHGHAVSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-22(2)12-9-18-17-15-25-21(16-7-5-6-8-16)26-19(17)10-13-23(18,3)20(22)11-14-24/h5,7,9,12,14,16-21H,4,6,8,10-11,13,15H2,1-3H3/t16?,17?,18?,19?,20?,21-,22?,23-/m1/s1.
What are the key properties of 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde?
2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde has a molecular weight of 358.52 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6aR)-3-cyclopent-2-en-1-yl-8-ethyl-6a,8-dimethyl-4a,5,6,7,10a,10b-hexahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]acetaldehyde is sourced from PubChem (CID 145316697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).