(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride

C30H39FO4 — CID 165387092

IUPAC(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride
SMILESCO[C@]1(C)C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)F)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H39FO4/c1-25-10-11-26(2,24(31)34)17-22(25)29(5)15-13-27(3)19-16-20(32)23(33)30(6,35-7)18(19)8-9-21(27)28(29,4)14-12-25/h8-9,16,22H,10-15,17H2,1-7H3/t22-,25-,26-,27+,28-,29+,30+/m1/s1
InChIKeyHUVLSRILXWKXEK-SRYSVAFQSA-N
MW482.64 g/mol
LogP6.25
Rot. Bonds2

About (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride

(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride (PubChem CID 165387092) has the molecular formula C30H39FO4 and a molecular weight of 482.64 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride
PubChem CID165387092
Molecular FormulaC30H39FO4
Molecular Weight482.64 g/mol
Exact Mass482.28
IUPAC Name(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride
SMILESCO[C@]1(C)C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)F)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H39FO4/c1-25-10-11-26(2,24(31)34)17-22(25)29(5)15-13-27(3)19-16-20(32)23(33)30(6,35-7)18(19)8-9-21(27)28(29,4)14-12-25/h8-9,16,22H,10-15,17H2,1-7H3/t22-,25-,26-,27+,28-,29+,30+/m1/s1
InChIKeyHUVLSRILXWKXEK-SRYSVAFQSA-N
XLogP6.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride?
The IUPAC name of (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride (CID 165387092) is (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride.
What is the SMILES notation for (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride?
The canonical SMILES for (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride is CO[C@]1(C)C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)F)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride?
The InChIKey is HUVLSRILXWKXEK-SRYSVAFQSA-N. The full InChI is InChI=1S/C30H39FO4/c1-25-10-11-26(2,24(31)34)17-22(25)29(5)15-13-27(3)19-16-20(32)23(33)30(6,35-7)18(19)8-9-21(27)28(29,4)14-12-25/h8-9,16,22H,10-15,17H2,1-7H3/t22-,25-,26-,27+,28-,29+,30+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride?
(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride has a molecular weight of 482.64 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl fluoride is sourced from PubChem (CID 165387092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).