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

C27H42O5 — CID 101243407

IUPACethyl (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
SMILESC=CC[C@]1(C(=O)OCC)CC[C@@]2(C)C(=C[C@@]1(O)[C@H](C)C=C)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C27H42O5/c1-10-13-26(23(28)30-12-3)15-14-25(9)19(16-27(26,29)18(6)11-2)21-22(20(25)17(4)5)32-24(7,8)31-21/h10-11,16-18,20-22,29H,1-2,12-15H2,3-9H3/t18-,20+,21-,22+,25+,26-,27-/m1/s1
InChIKeyPTFMYYJHVGSBTB-CPEXTGBKSA-N
MW446.63 g/mol
LogP5.20
Rot. Bonds7

About 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

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 (PubChem CID 101243407) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID101243407
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Nameethyl (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
SMILESC=CC[C@]1(C(=O)OCC)CC[C@@]2(C)C(=C[C@@]1(O)[C@H](C)C=C)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C27H42O5/c1-10-13-26(23(28)30-12-3)15-14-25(9)19(16-27(26,29)18(6)11-2)21-22(20(25)17(4)5)32-24(7,8)31-21/h10-11,16-18,20-22,29H,1-2,12-15H2,3-9H3/t18-,20+,21-,22+,25+,26-,27-/m1/s1
InChIKeyPTFMYYJHVGSBTB-CPEXTGBKSA-N
XLogP5.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@]1(C(=O)OCC)CC[C@@]2(C)C(=C[C@@]1(O)[C@H](C)C=C)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C.
What is the InChIKey of 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?
The InChIKey is PTFMYYJHVGSBTB-CPEXTGBKSA-N. The full InChI is InChI=1S/C27H42O5/c1-10-13-26(23(28)30-12-3)15-14-25(9)19(16-27(26,29)18(6)11-2)21-22(20(25)17(4)5)32-24(7,8)31-21/h10-11,16-18,20-22,29H,1-2,12-15H2,3-9H3/t18-,20+,21-,22+,25+,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.63 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101243407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).