methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate

C30H38O5 — CID 50907761

IUPACmethyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]23C)CC1=O
InChIInChI=1S/C30H38O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,22,33H,10-13,15-16H2,1-7H3/t22-,26+,27+,28+,29-,30+/m1/s1
InChIKeyMTZSYUQVIKIBDX-KLGNMXTRSA-N
MW478.63 g/mol
LogP5.97
Rot. Bonds1

About methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate

methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate (PubChem CID 50907761) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
PubChem CID50907761
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Namemethyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]23C)CC1=O
InChIInChI=1S/C30H38O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,22,33H,10-13,15-16H2,1-7H3/t22-,26+,27+,28+,29-,30+/m1/s1
InChIKeyMTZSYUQVIKIBDX-KLGNMXTRSA-N
XLogP5.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate?
The IUPAC name of methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate (CID 50907761) is methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate.
What is the SMILES notation for methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate?
The canonical SMILES for methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate is COC(=O)[C@@]1(C)C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]23C)CC1=O.
What is the InChIKey of methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate?
The InChIKey is MTZSYUQVIKIBDX-KLGNMXTRSA-N. The full InChI is InChI=1S/C30H38O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,22,33H,10-13,15-16H2,1-7H3/t22-,26+,27+,28+,29-,30+/m1/s1.
What are the key properties of methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate?
methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 50907761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).