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

C24H38O5 — CID 11315748

IUPACethyl (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
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)OCC
InChIInChI=1S/C24H38O5/c1-10-27-20(25)23(9)12-11-22(8)16(13-24(23,26)15(4)5)18-19(17(22)14(2)3)29-21(6,7)28-18/h13-14,17-19,26H,4,10-12H2,1-3,5-9H3/t17-,18+,19-,22-,23+,24+/m0/s1
InChIKeyZBSCBVIPYZFAKE-LEEKHJAHSA-N
MW406.56 g/mol
LogP4.40
Rot. Bonds4

About 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

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 (PubChem CID 11315748) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11315748
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Nameethyl (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
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)OCC
InChIInChI=1S/C24H38O5/c1-10-27-20(25)23(9)12-11-22(8)16(13-24(23,26)15(4)5)18-19(17(22)14(2)3)29-21(6,7)28-18/h13-14,17-19,26H,4,10-12H2,1-3,5-9H3/t17-,18+,19-,22-,23+,24+/m0/s1
InChIKeyZBSCBVIPYZFAKE-LEEKHJAHSA-N
XLogP4.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)OCC.
What is the InChIKey of 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?
The InChIKey is ZBSCBVIPYZFAKE-LEEKHJAHSA-N. The full InChI is InChI=1S/C24H38O5/c1-10-27-20(25)23(9)12-11-22(8)16(13-24(23,26)15(4)5)18-19(17(22)14(2)3)29-21(6,7)28-18/h13-14,17-19,26H,4,10-12H2,1-3,5-9H3/t17-,18+,19-,22-,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 406.56 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11315748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).