(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]

C16H24O2 — CID 162994506

IUPAC(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]
SMILESCO[C@@H]1OC=C[C@]12C[C@H]1C=C(C)CC[C@H]1C2(C)C
InChIInChI=1S/C16H24O2/c1-11-5-6-13-12(9-11)10-16(15(13,2)3)7-8-18-14(16)17-4/h7-9,12-14H,5-6,10H2,1-4H3/t12-,13-,14-,16+/m1/s1
InChIKeyDUYMBGQPXANRME-KQTLUZQSSA-N
MW248.37 g/mol
LogP3.89
Rot. Bonds1

About (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]

(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene] (PubChem CID 162994506) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene].

Molecular Properties

Compound Name(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]
PubChem CID162994506
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]
SMILESCO[C@@H]1OC=C[C@]12C[C@H]1C=C(C)CC[C@H]1C2(C)C
InChIInChI=1S/C16H24O2/c1-11-5-6-13-12(9-11)10-16(15(13,2)3)7-8-18-14(16)17-4/h7-9,12-14H,5-6,10H2,1-4H3/t12-,13-,14-,16+/m1/s1
InChIKeyDUYMBGQPXANRME-KQTLUZQSSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene] with MolForge

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Related Compounds

(2S,2'R,3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
CID 162934948
(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
CID 10705842
(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one
CID 44584709
(4aS,8aR,9aS)-9a-hydroxy-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 163050743
tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane
CID 173389079
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
(6'-hydroperoxy-3',3'-dimethylspiro[2H-furan-3,2'-3a,4,5,6-tetrahydro-1H-indene]-2-yl) acetate
CID 163112466
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
CID 5281522
(1S,4E)-5,9,9-trimethyl-2-methylidenebicyclo[6.2.0]dec-4-ene
CID 16758050
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]?
The IUPAC name of (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene] (CID 162994506) is (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene].
What is the SMILES notation for (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]?
The canonical SMILES for (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene] is CO[C@@H]1OC=C[C@]12C[C@H]1C=C(C)CC[C@H]1C2(C)C.
What is the InChIKey of (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]?
The InChIKey is DUYMBGQPXANRME-KQTLUZQSSA-N. The full InChI is InChI=1S/C16H24O2/c1-11-5-6-13-12(9-11)10-16(15(13,2)3)7-8-18-14(16)17-4/h7-9,12-14H,5-6,10H2,1-4H3/t12-,13-,14-,16+/m1/s1.
What are the key properties of (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]?
(2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene] has a molecular weight of 248.37 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3'aR,7'aS)-2-methoxy-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene] is sourced from PubChem (CID 162994506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).