(3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde

C18H28O3 — CID 10732425

IUPAC(3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde
SMILESC=C1CC/C=C(/C=O)CC[C@@H](C(C)C)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H28O3/c1-12(2)15-10-9-14(11-19)8-6-7-13(3)16-17(15)21-18(4,5)20-16/h8,11-12,15-17H,3,6-7,9-10H2,1-2,4-5H3/b14-8+/t15-,16+,17+/m0/s1
InChIKeyAKFRRESBNLJJPI-MXZWTXISSA-N
MW292.42 g/mol
LogP4.03
Rot. Bonds2

About (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde

(3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde (PubChem CID 10732425) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde.

Molecular Properties

Compound Name(3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde
PubChem CID10732425
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde
SMILESC=C1CC/C=C(/C=O)CC[C@@H](C(C)C)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H28O3/c1-12(2)15-10-9-14(11-19)8-6-7-13(3)16-17(15)21-18(4,5)20-16/h8,11-12,15-17H,3,6-7,9-10H2,1-2,4-5H3/b14-8+/t15-,16+,17+/m0/s1
InChIKeyAKFRRESBNLJJPI-MXZWTXISSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.03
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 (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde?
The IUPAC name of (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde (CID 10732425) is (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde.
What is the SMILES notation for (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde?
The canonical SMILES for (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde is C=C1CC/C=C(/C=O)CC[C@@H](C(C)C)[C@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde?
The InChIKey is AKFRRESBNLJJPI-MXZWTXISSA-N. The full InChI is InChI=1S/C18H28O3/c1-12(2)15-10-9-14(11-19)8-6-7-13(3)16-17(15)21-18(4,5)20-16/h8,11-12,15-17H,3,6-7,9-10H2,1-2,4-5H3/b14-8+/t15-,16+,17+/m0/s1.
What are the key properties of (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde?
(3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde has a molecular weight of 292.42 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7E,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxole-7-carbaldehyde is sourced from PubChem (CID 10732425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).