(3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde

C22H34O4 — CID 11428444

IUPAC(3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde
SMILESC=C(C)[C@]1(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC[C@]1(C)C=O
InChIInChI=1S/C22H34O4/c1-13(2)16-18-17(25-19(5,6)26-18)15-11-22(24,14(3)4)20(7,12-23)9-10-21(15,16)8/h11-13,16-18,24H,3,9-10H2,1-2,4-8H3/t16-,17+,18-,20+,21-,22+/m0/s1
InChIKeyWYAGTIWTDQILGN-AZWPUGGCSA-N
MW362.51 g/mol
LogP4.03
Rot. Bonds3

About (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde

(3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde (PubChem CID 11428444) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde
PubChem CID11428444
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde
SMILESC=C(C)[C@]1(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC[C@]1(C)C=O
InChIInChI=1S/C22H34O4/c1-13(2)16-18-17(25-19(5,6)26-18)15-11-22(24,14(3)4)20(7,12-23)9-10-21(15,16)8/h11-13,16-18,24H,3,9-10H2,1-2,4-8H3/t16-,17+,18-,20+,21-,22+/m0/s1
InChIKeyWYAGTIWTDQILGN-AZWPUGGCSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde with MolForge

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Related Compounds

(3aR,8aR,9R,9aS)-2,2,8a-trimethyl-9-propan-2-yl-3a,6,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-5-one
CID 11208205
ethyl (3aR,6S,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 11462669
ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate
CID 11611811
methyl (3aS,8aS,9S,9aR)-5-hydroxy-2,2,8a-trimethyl-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 134879329
methyl (3aS,6R,8aS,9S,9aR)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 134932849
ethyl (E)-3-[(3aR,5R,6R,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]prop-2-enoate
CID 11154725
ethyl (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 11315748
ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate
CID 11697830
ethyl (3aR,8aR,9R,9aS)-5-hydroxy-2,2,8a-trimethyl-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 101243404
ethyl (3aR,6R,8aR,9R,9aS)-2,2,8a-trimethyl-5-oxo-9-propan-2-yl-6-prop-2-enyl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 101243406
ethyl (3aR,5S,6R,8aR,9R,9aS)-5-[(2R)-but-3-en-2-yl]-5-hydroxy-2,2,8a-trimethyl-9-propan-2-yl-6-prop-2-enyl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 101243407
ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate
CID 101243408

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde (CID 11428444) is (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde is C=C(C)[C@]1(O)C=C2[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]2(C)CC[C@]1(C)C=O.
What is the InChIKey of (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde?
The InChIKey is WYAGTIWTDQILGN-AZWPUGGCSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(2)16-18-17(25-19(5,6)26-18)15-11-22(24,14(3)4)20(7,12-23)9-10-21(15,16)8/h11-13,16-18,24H,3,9-10H2,1-2,4-8H3/t16-,17+,18-,20+,21-,22+/m0/s1.
What are the key properties of (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde?
(3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde has a molecular weight of 362.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 11428444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).